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Upon infection, human immunodeficiency virus (HIV-1) releases its cone-shaped capsid into the cytoplasm of infected T-cells and macrophages. As its largest known cargo, the capsid enters the nuclear pore complex (NPC), driven by interactions with numerous FG-repeat nucleoporins (FG-Nups). Whether NPCs structurally adapt to capsid passage and whether capsids are modified during passage remains unknown, however. Here, we combined super-resolution and correlative microscopy with cryo electron tomography and molecular simulations to study nuclear entry of HIV-1 capsids in primary human macrophages. We found that cytosolically bound cyclophilin A is stripped off capsids entering the NPC, and the capsid hexagonal lattice remains largely intact inside and beyond the central channel. Strikingly, the NPC scaffold rings frequently crack during capsid passage, consistent with computer simulations indicating the need for NPC widening. The unique cone shape of the HIV-1 capsid facilitates its entry into NPCs and helps to crack their rings.
Measurements of the pT-dependent flow vector fluctuations in Pb-Pb collisions at sNN−−−√=5.02 TeV using azimuthal correlations with the ALICE experiment at the LHC are presented. A four-particle correlation approach [1] is used to quantify the effects of flow angle and magnitude fluctuations separately. This paper extends previous studies to additional centrality intervals and provides measurements of the pT-dependent flow vector fluctuations at sNN−−−√=5.02 TeV with two-particle correlations. Significant pT-dependent fluctuations of the V⃗ 2 flow vector in Pb-Pb collisions are found across different centrality ranges, with the largest fluctuations of up to ∼15% being present in the 5% most central collisions. In parallel, no evidence of significant pT-dependent fluctuations of V⃗ 3 or V⃗ 4 is found. Additionally, evidence of flow angle and magnitude fluctuations is observed with more than 5σ significance in central collisions. These observations in Pb-Pb collisions indicate where the classical picture of hydrodynamic modeling with a common symmetry plane breaks down. This has implications for hard probes at high pT, which might be biased by pT-dependent flow angle fluctuations of at least 23% in central collisions. Given the presented results, existing theoretical models should be re-examined to improve our understanding of initial conditions, quark--gluon plasma (QGP) properties, and the dynamic evolution of the created system.
The intense photon fluxes from relativistic nuclei provide an opportunity to study photonuclear interactions in ultraperipheral collisions. The measurement of coherently photoproduced π+π−π+π− final states in ultraperipheral Pb-Pb collisions at sNN−−−√=5.02 TeV is presented for the first time. The cross section, dσ/dy, times the branching ratio (ρ→π+π+π−π−) is found to be 47.8±2.3 (stat.)±7.7 (syst.) mb in the rapidity interval |y|<0.5. The invariant mass distribution is not well described with a single Breit-Wigner resonance. The production of two interfering resonances, ρ(1450) and ρ(1700), provides a good description of the data. The values of the masses (m) and widths (Γ) of the resonances extracted from the fit are m1=1385±14 (stat.)±3 (syst.) MeV/c2, Γ1=431±36 (stat.)±82 (syst.) MeV/c2, m2=1663±13 (stat.)±22 (syst.) MeV/c2 and Γ2=357±31 (stat.)±49 (syst.) MeV/c2, respectively. The measured cross sections times the branching ratios are compared to recent theoretical predictions.
Measurement of beauty-quark production in pp collisions at √s = 13 TeV via non-prompt D mesons
(2024)
The pT-differential production cross sections of non-prompt D0, D+, and D+s mesons originating from beauty-hadron decays are measured in proton−proton collisions at a centre-of-mass energy s√ of 13 TeV. The measurements are performed at midrapidity, |y|<0.5, with the data sample collected by ALICE from 2016 to 2018. The results are in agreement with predictions from several perturbative QCD calculations. The fragmentation fraction of beauty quarks to strange mesons divided by the one to non-strange mesons, fs/(fu+fd), is found to be 0.114±0.016 (stat.)±0.006 (syst.)±0.003 (BR)±0.003 (extrap.). This value is compatible with previous measurements at lower centre-of-mass energies and in different collision systems in agreement with the assumption of universality of fragmentation functions. In addition, the dependence of the non-prompt D meson production on the centre-of-mass energy is investigated by comparing the results obtained at s√=5.02 and 13 TeV, showing a hardening of the non-prompt D-meson pT-differential production cross section at higher s√. Finally, the bb¯¯¯ production cross section per unit of rapidity at midrapidity is calculated from the non-prompt D0, D+, D+s, and Λ+c hadron measurements, obtaining dσ/dy=75.2±3.2 (stat.)±5.2 (syst.)+12.3−3.2 (extrap.) μb.
The two-particle momentum correlation functions between charm mesons (D∗± and D±) and charged light-flavor mesons (π± and K±) in all charge-combinations are measured for the first time by the ALICE Collaboration in high-multiplicity proton–proton collisions at a center-of-mass energy of √s = 13 TeV. For DK and D∗K pairs, the experimental results are in agreement with theoretical predictions of the residual strong interaction based on quantum chromodynamics calculations on the lattice and chiral effective field theory. In the case of Dπ and D∗π pairs, tension between the calculations including strong interactions and the measurement is observed. For all particle pairs, the data can be adequately described by Coulomb interaction only, indicating a shallow interaction between charm and light-flavor mesons. Finally, the scattering lengths governing the residual strong interaction of the Dπ and D∗π systems are determined by fitting the experimental correlation functions with a model that employs a Gaussian potential. The extracted values are small and compatible with zero.
The influence of an ac current of arbitrary amplitude and frequency on the mixed-state dc-voltage-ac-drive tiltingratchet response of a superconducting film with uniaxial cosine pinning potential at finite temperature is theoretically investigated. The results are obtained in the single-vortex approximation, within the frame of an exact solution of the Langevin equation for non-interacting vortices. Both experimentally achievable, the dc ratchet response and absorbed ac power are predicted to demonstrate a pronounced filter-like behavior at microwave frequencies. Based on our findings, we propose a cut-off filter and discuss its operating curves as functions of the driving parameters, i.e, ac amplitude, frequency, and dc bias. The predicted results can be examined, e.g, on superconducting films with a washboard pinning potential landscape.
LICE is one of the four major LHC experiments at CERN. When the accelerator enters the Run 3 data-taking period, starting in 2021, ALICE expects almost 100 times more Pb-Pb central collisions than now, resulting in a large increase of data throughput. In order to cope with this new challenge, the collaboration had to extensively rethink the whole data processing chain, with a tighter integration between Online and Offline computing worlds. Such a system, code-named ALICE O2, is being developed in collaboration with the FAIR experiments at GSI. It is based on the ALFA framework which provides a generalized implementation of the ALICE High Level Trigger approach, designed around distributed software entities coordinating and communicating via message passing.
We will highlight our efforts to integrate ALFA within the ALICE O2 environment. We analyze the challenges arising from the different running environments for production and development, and conclude on requirements for a flexible and modular software framework. In particular we will present the ALICE O2 Data Processing Layer which deals with ALICE specific requirements in terms of Data Model. The main goal is to reduce the complexity of development of algorithms and managing a distributed system, and by that leading to a significant simplification for the large majority of the ALICE users.
This thesis provides a detailed derivation of dissipative spin hydrodynamics from quantum field theory for systems composed of spin-0, spin-1/2, or spin-1 particles.
The Wigner function formalism is introduced for quantum fields in the respective representations of the Poincaré group, and the conserved currents, i.e., the energy-momentum tensor and the total angular momentum tensor, in various so-called pseudogauges are derived. An expansion around the semiclassical limit in powers of the Planck constant is performed.
Subsequently, kinetic equations are obtained for binary elastic scattering, using both the de Groot-van Leeuwen-van Weert and Kadanoff-Baym method, with the latter retaining the effect of quantum statistics. The resulting collision term features both local and nonlocal contributions, with the latter providing a relaxation mechanism for the spin degrees of freedom of the quasiparticles. The local-equilibrium distribution function is derived from the requirement that the local part of the collision term vanishes.
From quantum kinetic theory, dissipative spin hydrodynamics is then constructed via the method of moments, extended to particles with spin. The system of moment equations is closed via the Inverse-Reynolds Dominance (IReD) approach, resulting in a set of equations of motion describing the evolution of both ideal and dissipative degrees of freedom. The application to polarization phenomena relevant to heavy-ion collisions is discussed.
Substantial progress in the field of neuroscience has been made from anaesthetized preparations. Ketamine is one of the most used drugs in electrophysiology studies, but how ketamine affects neuronal responses is poorly understood. Here, we used in vivo electrophysiology and computational modelling to study how the auditory cortex of bats responds to vocalisations under anaesthesia and in wakefulness. In wakefulness, acoustic context increases neuronal discrimination of natural sounds. Neuron models predicted that ketamine affects the contextual discrimination of sounds regardless of the type of context heard by the animals (echolocation or communication sounds). However, empirical evidence showed that the predicted effect of ketamine occurs only if the acoustic context consists of low-pitched sounds (e.g., communication calls in bats). Using the empirical data, we updated the naïve models to show that differential effects of ketamine on cortical responses can be mediated by unbalanced changes in the firing rate of feedforward inputs to cortex, and changes in the depression of thalamo-cortical synaptic receptors. Combined, our findings obtained in vivo and in silico reveal the effects and mechanisms by which ketamine affects cortical responses to vocalisations.
Hadron lists based on experimental studies summarized by the Particle Data Group (PDG) are a crucial input for the equation of state and thermal models used in the study of strongly-interacting matter produced in heavy-ion collisions. Modeling of these strongly-interacting systems is carried out via hydrodynamical simulations, which are followed by hadronic transport codes that also require a hadronic list as input. To remain consistent throughout the different stages of modeling of a heavy-ion collision, the same hadron list with its corresponding decays must be used at each step. It has been shown that even the most uncertain states listed in the PDG from 2016 are required to reproduce partial pressures and susceptibilities from Lattice Quantum Chromodynamics with the hadronic list known as the PDG2016+. Here, we update the hadronic list for use in heavy-ion collision modeling by including the latest experimental information for all states listed in the Particle Data Booklet in 2021. We then compare our new list, called PDG2021+, to Lattice Quantum Chromodynamics results and find that it achieves even better agreement with the first principles calculations than the PDG2016+ list. Furthermore, we develop a novel scheme based on intermediate decay channels that allows for only binary decays, such that PDG2021+ will be compatible with the hadronic transport framework SMASH. Finally, we use these results to make comparisons to experimental data and discuss the impact on particle yields and spectra.
Recent lattice QCD results, comparing to a hadron resonance gas model, have shown the need for hundreds of particles in hadronic models. These extra particles influence both the equation of state and hadronic interactions within hadron transport models. Here, we introduce the PDG21+ particle list, which contains the most up-to-date database of particles and their properties. We then convert all particles decays into 2 body decays so that they are compatible with SMASH in order to produce a more consistent description of a heavy-ion collision.
This thesis contains three theoretical works about certain aspects of the interplay of electronic correlations and topology in the Hubbard model.
In the first part of this thesis, the applicability of elementary band representations (EBRs) to diagnose interacting topological phases, that are protected by spatial symmetries and time-reversal-symmetry, in terms of their single-particle Matsubara Green’s functions is investigated. EBRs for the Matsubara Green’s function in the zero-temperature limit can be defined via the topological Hamiltonian. It is found that the Green’s function EBR classification can only change by (i) a gap closing in the spectral function at zero frequency, (ii) the Green’s function becoming singular i.e. having a zero eigenvalue at zero frequency or (iii) the Green’s function breaking a protecting symmetry. As an example, the use of the EBRs for Matsubara Green’s functions is demonstrated on the Su-Schriefer-Heeger model with exact diagonalization.
In the second part the Two-Particle Self-Consistent approach (TPSC) is extended to include spin-orbit coupling (SOC). Time-reversal symmetry, that is preserved in the presence of SOC, is used to derive new TPSC self-consistency equations including SOC. SOC breaks spin rotation symmetry which leads to a coupling of spin and charge channel. The local and constant TPSC vertex then consists of three spin vertices and one charge vertex. As a test case to study the interplay of Hubbard interaction and SOC, the Kane-Mele-Hubbard model is studied. The antiferromagnetic spin fluctuations are the leading instability which confirms that the Kane-Mele-Hubbard model is an XY antiferromagnet at zero temperature. Mixed spin-charge fluctuations are found to be small. Moreover, it is found that the transversal spin vertices are more strongly renormalized than the longitudinal spin vertex, SOC leads to a decrease of antiferromagnetic spin fluctuations and the self-energy shows dispersion and sharp features in momentum space close to the phase transition.
In the third part TPSC with SOC is used to calculate the spin Hall conductivity in the Kane-Mele-Hubbard model at finite temperature. The spin Hall conductivity is calculated once using the conductivity bubble and once including vertex corrections. Vertex corrections for the spin Hall conductivity within TPSC corresponds to the analogues of the Maki-Thompson contributions which physically correspond to the excitation and reabsorption of a spin, a charge or a mixed spin-charge excitation by an electron. At all temperatures, the vertex corrections show a large contribution in the vicinity of the phase transition to the XY antiferromagnet where antiferromagnetic spin fluctuations are large. It is found that vertex corrections are crucial to recover the quantized value of −2e^2/h in the zero-temperature limit. Further, at non-zero temperature, increasing the Hubbard interaction leads to a decrease of the spin Hall conductivity. The results indicate that scattering of electrons off antiferromagnetic spin fluctuations renormalize the band gap. Decreasing the gap can be interpreted as an effective increase of temperature leading to a decrease of the spin Hall conductivity.
In this work I investigate two different systems - spin systems and charge-density-waves. The same theoretical method is used to investigate both types of system. My investigations are motivated by experimental investigations and the goal is to describe the experimental results theoretically. For this purpose I formulate kinetic equations starting from the microscopical dynamics of the systems.
First of all, a method is formulated to derive the kinetic equations diagrammatically. Within this method an expansion in equal-time connected correlation functions is carried out. The generating functional of connected correlations is employed to derive the method.
The first system to be investigated is a thin stripe of the magnetic insulator yttrium-iron-garnet (YIG). Magnons are pumped parametrically with an external microwave field. The motivation of my theoretical investigations is to explain the experimental observations. In a small parameter range close to the confluence field strength where confluence processes of two parametrically pumped magnons with the same wave vector becomes kinematically possible the efficiency of the pumping is reduced or enhanced depending on the pumping field strength. Because it is expected that that confluence and splitting processes of magnons are essential for the experimental observations I go beyond the kinetic theories that are conventionally applied in the context of parametric excitations in YIG and investigate the influence of cubic vertices on the parametric instability of magnons in YIG.
Furthermore, the influence of phonons is investigated. Usually in the literature these are taken into account as heat bath. Here, I want to explain experiments where an accumulation of magnetoelastic bosons - magnon-phonon-quasi-particles - has been observed. I employ the method of kinetic equations to investigate this phenomenon theoretically. The kinetic theory is able to reproduce the experimental observations and it is shown that the accumulation of magnetoelastic bosons is purely incoherent.
Finally, charge-density waves (CDW) in quasi-one-dimensional materials will be investigated. Charge-density waves emerge from a Peierls-instability and are a prime example for spontaneous symmetry breaking in solids. Again, the motivation for my theoretical investigations are an experiment where the spectrum of amplitude and phase phonon modes has been measured. Starting from the Fröhlich-Hamiltonian I derive kinetic equations and from these kinetic equations the equations of motion for the CDW order parameter can be derived. The frequencies and damping rates of amplitude and phase phonon modes will be derived from the linearized equations of motion. I compare my theory with existing methods. Furthermore, I also investigate the influence of Coulomb interaction.
In the novel stoichiometric iron-based material RbEuFe4As4 superconductivity coexists with a peculiar long-range magnetic order of Eu 4f states; their coexistance is puzzling and represents a challenge for both experiment and theory. Using angle-resolved photoemission spectroscopy, resonant photoemission spectroscopy, Andreev reflection spectroscopy and scanning tunneling spectroscopy we have addressed this puzzle and unambigously shown that Fe- and Eu-derived states are largely decoupled and that superconducting and a long range magnetic orders exist almost independently from each other.
We use the topological heavy fermion (THF) model and its Kondo Lattice (KL) formulation to study the symmetric Kondo state in twisted bilayer graphene. Via a large-N approximation, we find a symmetric Kondo (SK) state in KL mode at fillings ν=0,±1,±2. In the SK state, all symmetries are preserved and the local moments are Kondo screened by the conduction electrons. At the mean-field level of the THF model at ν=0,±1,±2,±3, we also find a similar symmetric state. We study the stability of the symmetric state by comparing its energy with the ordered states and find the ordered states to have lower energy. However, moving away from integer fillings by doping holes to the light bands, we find the energy difference is reduced, which suggests the loss of ordering and a tendency towards Kondo screening. In order to include many-body effects beyond the mean-field approximation, we perform dynamical mean-field theory (DMFT) calculations on the THF model. We find the spin susceptibility follows a Curie behavior at ν=0,±1,±2 down to ∼2K where the onset of screening of the local moment becomes visible. This hints to very low Kondo temperatures at these fillings, in agreement with the outcome of our mean-field calculations. At non-integer filling ν=±0.5,±0.8,±1.2 DMFT shows deviations from a 1/T-susceptibility at much higher temperatures, suggesting a more effective screening of local moments with doping. Finally, we study the effect of a C3z-rotational-symmetry-breaking strain via mean-field approaches and find that a symmetric phase (that only breaks C3z symmetry) can be stabilized at sufficiently large strain at ν=0,±1,±2. Our results suggest that a symmetric Kondo phase is strongly suppressed at integer fillings, but could be stabilized either at non-integer fillings or by applying strain.
We demonstrate ultra-sharp (≲10 nm) lateral p-n junctions in graphene using electronic transport, scanning tunneling microscopy, and first principles calculations. The p-n junction lies at the boundary between differentially-doped regions of a graphene sheet, where one side is intrinsic and the other is charge-doped by proximity to a flake of α-RuCl3 across a thin insulating barrier. We extract the p-n junction contribution to the device resistance to place bounds on the junction width. We achieve an ultra-sharp junction when the boundary between the intrinsic and doped regions is defined by a cleaved crystalline edge of α-RuCl3 located 2 nm from the graphene. Scanning tunneling spectroscopy in heterostructures of graphene, hexagonal boron nitride, and α-RuCl3 shows potential variations on a sub-10 nm length scale. First principles calculations reveal the charge-doping of graphene decays sharply over just nanometers from the edge of the α-RuCl3 flake.
The existence of bound states induced by local impurities coupled to an insulating host depends decisively on the global topological properties of the host's electronic structure. In this context, we consider magnetic impurities modelled as classical unit-length spins that are exchange-coupled to the spinful Haldane model on the honeycomb lattice. We investigate the spectral flow of bound states with the coupling strength J in both the topologically trivial and Chern-insulating phases. In addition to conventional k-space topology, an additional, spatially local topological feature is available, based on the space of impurity-spin configurations forming, in case of R impurities, an R-fold direct product of two-dimensional spheres. Global k-space and local S-space topology are represented by different topological invariants, the first (k-space) Chern number and the R-th (S-space) spin-Chern number. We demonstrate that there is a local S-space topological transition as a function of J associated with a change in the spin Chern number and work out the implications of this for the J-dependent local electronic structure close to the impurities and, in particular, for in-gap bound states. The critical exchange couplings' dependence on the parameters of the Haldane model, and thus on the k-space topological state, is obtained numerically to construct local topological phase diagrams for systems with R=1 and R=2 impurity spins.
We demonstrate ultra-sharp (≲10 nm) lateral p-n junctions in graphene using electronic transport, scanning tunneling microscopy, and first principles calculations. The p-n junction lies at the boundary between differentially-doped regions of a graphene sheet, where one side is intrinsic and the other is charge-doped by proximity to a flake of α-RuCl3 across a thin insulating barrier. We extract the p-n junction contribution to the device resistance to place bounds on the junction width. We achieve an ultra-sharp junction when the boundary between the intrinsic and doped regions is defined by a cleaved crystalline edge of α-RuCl3 located 2 nm from the graphene. Scanning tunneling spectroscopy in heterostructures of graphene, hexagonal boron nitride, and α-RuCl3 shows potential variations on a sub-10 nm length scale. First principles calculations reveal the charge-doping of graphene decays sharply over just nanometers from the edge of the α-RuCl3 flake.
Formation of Hubbard-like bands as a fingerprint of strong electron-electron interactions in FeSe
(2017)
We use angle-resolved photo-emission spectroscopy (ARPES) to explore the electronic structure of single crystals of FeSe over a wide range of binding energies and study the effects of strong electron-electron correlations. We provide evidence for the existence of "Hubbard-like bands" at high binding energies consisting of incoherent many-body excitations originating from Fe 3d states in addition to the renormalized quasiparticle bands near the Fermi level. Many high energy features of the observed ARPES data can be accounted for when incorporating effects of strong local Coulomb interactions in calculations of the spectral function via dynamical mean-field theory, including the formation of a Hubbard-like band. This shows that over the energy scale of several eV, local correlations arising from the on-site Coulomb repulsion and Hund's coupling are essential for a proper understanding of the electronic structure of FeSe and other related iron based superconductors.
Type-II multiferroic materials, in which ferroelectric polarization is induced by inversion non-symmetric magnetic order, promise new and highly efficient multifunctional applications based on mutual control of magnetic and electric properties. However, to date this phenomenon is limited to low temperatures. Here we report giant pressure-dependence of the multiferroic critical temperature in CuBr2: at 4.5 GPa it is enhanced from 73.5 to 162 K, to our knowledge the highest TC ever reported for non-oxide type-II multiferroics. This growth shows no sign of saturating and the dielectric loss remains small under these high pressures. We establish the structure under pressure and demonstrate a 60\% increase in the two-magnon Raman energy scale up to 3.6 GPa. First-principles structural and magnetic energy calculations provide a quantitative explanation in terms of dramatically pressure-enhanced interactions between CuBr2 chains. These large, pressure-tuned magnetic interactions motivate structural control in cuprous halides as a route to applied high-temperature multiferroicity.
In the search for novel organic charge transfer salts with variable degrees of charge transfer we have studied the effects of two modifications of the recently synthesized donor–acceptor system [tetramethoxypyrene (TMP)]–[tetracyanoquinodimethane (TCNQ)]. One is of chemical nature by substituting the acceptor TCNQ molecules by F4TCNQ molecules. The second consists in simulating the application of uniaxial pressure along the stacking axis of the system. In order to test the chemical substitution, we have grown single crystals of the TMP–F4TCNQ complex and analyzed its electronic structure via electronic transport measurements, ab initio density functional theory (DFT) calculations and UV/VIS/IR absorption spectroscopy. This system shows an almost ideal geometrical overlap of nearly planar molecules stacked alternately (mixed stack) and this arrangement is echoed by a semiconductor-like transport behavior with an increased conductivity along the stacking direction. This is in contrast to TMP–TCNQ which shows a less pronounced anisotropy and a smaller conductivity response. Our band structure calculations confirm the one-dimensional behavior of TMP–F4TCNQ with pronounced dispersion only along the stacking axis. Infrared measurements illustrating the C[triple bond, length as m-dash]N vibration frequency shift in F4TCNQ suggest however no improvement in the degree of charge transfer in TMP–F4TCNQ with respect to TMP–TCNQ. In both complexes about 0.1e is transferred from TMP to the acceptor. Concerning the pressure effect, our DFT calculations on the designed TMP–TCNQ and TMP–F4TCNQ structures under different pressure conditions show that application of uniaxial pressure along the stacking axis of TMP–TCNQ may be the route to follow in order to obtain a much more pronounced charge transfer.
Topological semimetal antiferromagnets provide a rich source of exotic topological states which can be controlled by manipulating the orientation of the Néel vector, or by modulating the lattice parameters through strain. We investigate via ab initio density functional theory calculations, the effects of shear strain on the bulk and surface states n two antiferromagnetic EuCd2As2 phases with out-of-plane and in-plane spin configurations. When magnetic moments are along the c-axis, a 3% longitudinal or diagonal shear strain can tune the Dirac semimetal phase to an axion insulator phase, characterized by the parity-based invariant η4I=2. For an in-plane magnetic order, the axion insulator phase remains robust under all shear strains. We further find that for both magnetic orders, the bulk gap increases and a surface gap opens on the (001) surface up to 16 meV. Because of a nonzero η4I index and gapped states on the (001) surface, hinge modes are expected to happen on the side surface states between those gapped surface states. This result can provide a valuable insight in the realization of the long-sought axion states.
The maximum recoverable strain of most crystalline solids is less than 1% because plastic deformation or fracture usually occurs at a small strain. In this work, we show that a SrNi2P2 micropillar exhibits pseudoelasticity with a large maximum recoverable strain of ~14% under uniaxial compression via unique reversible structural transformation, double lattice collapse-expansion that is repeatable under cyclic loading. Its high yield strength (~3.8±0.5 GPa) and large maximum recoverable strain bring out the ultrahigh modulus of resilience (~146±19MJ/m3) a few orders of magnitude higher than that of most engineering materials. The double lattice collapse-expansion mechanism shows stress-strain behaviors similar with that of conventional shape memory alloys, such as hysteresis and thermo-mechanical actuation, even though the structural changes involved are completely different. Our work suggests that the discovery of a new class of high performance ThCr2Si2-structured materials will open new research opportunities in the field of pseudoelasticity
The rich functionalities of transition-metal oxides and their interfaces bear an enormous technological potential. Its realization in practical devices requires, however, a significant improvement of yet relatively low electron mobility in oxide materials. Recently, a mobility boost of about 2 orders of magnitude has been demonstrated at the spinel–perovskite γ-Al2O3/SrTiO3 interface compared to the paradigm perovskite–perovskite LaAlO3/SrTiO3 interface. We explore the fundamental physics behind this phenomenon from direct measurements of the momentum-resolved electronic structure of this interface using resonant soft-X-ray angle-resolved photoemission. We find an anomaly in orbital ordering of the mobile electrons in γ-Al2O3/SrTiO3 which depopulates electron states in the top SrTiO3 layer. This rearrangement of the mobile electron system pushes the electron density away from the interface, which reduces its overlap with the interfacial defects and weakens the electron–phonon interaction, both effects contributing to the mobility boost. A crystal-field analysis shows that the band order alters owing to the symmetry breaking between the spinel γ-Al2O3 and perovskite SrTiO3. Band-order engineering, exploiting the fundamental symmetry properties, emerges as another route to boost the performance of oxide devices.
Rich functionalities of transition-metal oxides and their interfaces bear an enormous technological potential. Its realization in practical devices requires, however, a significant improvement of yet relatively low electron mobility in oxide materials. Recently, a mobility boost of about two orders of magnitude has been demonstrated at the spinel/perovskite {\gamma}-Al2O3/SrTiO3 interface compared to the paradigm perovskite/perovskite LaAlO3/SrTiO3. We explore the fundamental physics behind this phenomenon from direct measurements of the momentum-resolved electronic structure of this interface using resonant soft-X-ray angle-resolved photoemission. We find an anomaly in orbital ordering of the mobile electrons in {\gamma}-Al2O3/SrTiO3 which depopulates electron states in the top STO layer. This rearrangement of the mobile electron system pushes the electron density away from the interface that reduces its overlap with the interfacial defects and weakens the electron-phonon interaction, both effects contributing to the mobility boost. A crystal-field analysis shows that the band order alters owing to the symmetry breaking between the spinel {\gamma}-Al2O3 and perovskite SrTiO3. The band-order engineering exploiting the fundamental symmetry properties emerges as another route to boost the performance of oxide devices.
Recurrent cortical network dynamics plays a crucial role for sequential information processing in the brain. While the theoretical framework of reservoir computing provides a conceptual basis for the understanding of recurrent neural computation, it often requires manual adjustments of global network parameters, in particular of the spectral radius of the recurrent synaptic weight matrix. Being a mathematical and relatively complex quantity, the spectral radius is not readily accessible to biological neural networks, which generally adhere to the principle that information about the network state should either be encoded in local intrinsic dynamical quantities (e.g. membrane potentials), or transmitted via synaptic connectivity. We present two synaptic scaling rules for echo state networks that solely rely on locally accessible variables. Both rules work online, in the presence of a continuous stream of input signals. The first rule, termed flow control, is based on a local comparison between the mean squared recurrent membrane potential and the mean squared activity of the neuron itself. It is derived from a global scaling condition on the dynamic flow of neural activities and requires the separability of external and recurrent input currents. We gained further insight into the adaptation dynamics of flow control by using a mean field approximation on the variances of neural activities that allowed us to describe the interplay between network activity and adaptation as a two-dimensional dynamical system. The second rule that we considered, variance control, directly regulates the variance of neural activities by locally scaling the recurrent synaptic weights. The target set point of this homeostatic mechanism is dynamically determined as a function of the variance of the locally measured external input. This functional relation was derived from the same mean-field approach that was used to describe the approximate dynamics of flow control.
The effectiveness of the presented mechanisms was tested numerically using different external input protocols. The network performance after adaptation was evaluated by training the network to perform a time delayed XOR operation on binary sequences. As our main result, we found that flow control can reliably regulate the spectral radius under different input statistics, but precise tuning is negatively affected by interneural correlations. Furthermore, flow control showed a consistent task performance over a wide range of input strengths/variances. Variance control, on the other side, did not yield the desired spectral radii with the same precision. Moreover, task performance was less consistent across different input strengths.
Given the better performance and simpler mathematical form of flow control, we concluded that a local control of the spectral radius via an implicit adaptation scheme is a realistic alternative to approaches using classical “set point” homeostatic feedback controls of neural firing.
Author summary How can a neural network control its recurrent synaptic strengths such that network dynamics are optimal for sequential information processing? An important quantity in this respect, the spectral radius of the recurrent synaptic weight matrix, is a non-local quantity. Therefore, a direct calculation of the spectral radius is not feasible for biological networks. However, we show that there exist a local and biologically plausible adaptation mechanism, flow control, which allows to control the recurrent weight spectral radius while the network is operating under the influence of external inputs. Flow control is based on a theorem of random matrix theory, which is applicable if inter-synaptic correlations are weak. We apply the new adaption rule to echo-state networks having the task to perform a time-delayed XOR operation on random binary input sequences. We find that flow-controlled networks can adapt to a wide range of input strengths while retaining essentially constant task performance.
Recurrent cortical network dynamics plays a crucial role for sequential information processing in the brain. While the theoretical framework of reservoir computing provides a conceptual basis for the understanding of recurrent neural computation, it often requires manual adjustments of global network parameters, in particular of the spectral radius of the recurrent synaptic weight matrix. Being a mathematical and relatively complex quantity, the spectral radius is not readily accessible to biological neural networks, which generally adhere to the principle that information about the network state should either be encoded in local intrinsic dynamical quantities (e.g. membrane potentials), or transmitted via synaptic connectivity. We present two synaptic scaling rules for echo state networks that solely rely on locally accessible variables. Both rules work online, in the presence of a continuous stream of input signals. The first rule, termed flow control, is based on a local comparison between the mean squared recurrent membrane potential and the mean squared activity of the neuron itself. It is derived from a global scaling condition on the dynamic flow of neural activities and requires the separability of external and recurrent input currents. We gained further insight into the adaptation dynamics of flow control by using a mean field approximation on the variances of neural activities that allowed us to describe the interplay between network activity and adaptation as a two-dimensional dynamical system. The second rule that we considered, variance control, directly regulates the variance of neural activities by locally scaling the recurrent synaptic weights. The target set point of this homeostatic mechanism is dynamically determined as a function of the variance of the locally measured external input. This functional relation was derived from the same mean-field approach that was used to describe the approximate dynamics of flow control.
The effectiveness of the presented mechanisms was tested numerically using different external input protocols. The network performance after adaptation was evaluated by training the network to perform a time delayed XOR operation on binary sequences. As our main result, we found that flow control can reliably regulate the spectral radius under different input statistics, but precise tuning is negatively affected by interneural correlations. Furthermore, flow control showed a consistent task performance over a wide range of input strengths/variances. Variance control, on the other side, did not yield the desired spectral radii with the same precision. Moreover, task performance was less consistent across different input strengths.
Given the better performance and simpler mathematical form of flow control, we concluded that a local control of the spectral radius via an implicit adaptation scheme is a realistic alternative to approaches using classical “set point” homeostatic feedback controls of neural firing.
Author summary How can a neural network control its recurrent synaptic strengths such that network dynamics are optimal for sequential information processing? An important quantity in this respect, the spectral radius of the recurrent synaptic weight matrix, is a non-local quantity. Therefore, a direct calculation of the spectral radius is not feasible for biological networks. However, we show that there exist a local and biologically plausible adaptation mechanism, flow control, which allows to control the recurrent weight spectral radius while the network is operating under the influence of external inputs. Flow control is based on a theorem of random matrix theory, which is applicable if inter-synaptic correlations are weak. We apply the new adaption rule to echo-state networks having the task to perform a time-delayed XOR operation on random binary input sequences. We find that flow-controlled networks can adapt to a wide range of input strengths while retaining essentially constant task performance.
Strontium ruthenate Sr2RuO4 is an unconventional superconductor whose pairing symmetry has not been fully clarified, despite more than two decades of intensive research. Recent NMR Knight shift experiments have rekindled the Sr2RuO4 pairing debate by giving strong evidence against all odd-parity pairing states, including chiral p-wave pairing that was for a long time the leading pairing candidate. Here, we exclude additional pairing states by analyzing recent elastocaloric measurements [YS. Li et al., Nature 607, 276--280 (2022)]. To be able to explain the elastocaloric experiment, we find that unconventional even-parity pairings must include either large dx2−y2-wave or large {dxz∣dyz}-wave admixtures, where the latter possibility arises because of the body-centered point group symmetry. These {dxz∣dyz}-wave admixtures take the form of distinctively body-centered-periodic harmonics that have horizontal line nodes. Hence gxy(x2−y2)-wave and dxy-wave pairings are excluded as possible dominant even pairing states.
Strontium ruthenate Sr2RuO4 is an unconventional superconductor whose pairing symmetry has not been fully clarified, despite more than two decades of intensive research. Recent NMR Knight shift experiments have rekindled the Sr2RuO4 pairing debate by giving strong evidence against all odd-parity pairing states, including chiral p-wave pairing that was for a long time the leading pairing candidate. Here, we exclude additional pairing states by analyzing recent elastocaloric measurements [YS. Li et al., Nature 607, 276--280 (2022)]. To be able to explain the elastocaloric experiment, we find that unconventional even-parity pairings must include either large dx2−y2-wave or large {dxz∣dyz}-wave admixtures, where the latter possibility arises because of the body-centered point group symmetry. These {dxz∣dyz}-wave admixtures take the form of distinctively body-centered-periodic harmonics that have horizontal line nodes. Hence gxy(x2−y2)-wave and dxy-wave pairings are excluded as possible dominant even pairing states.
Evolution of nematic fluctuations in CaK(Fe1−xNix)4As4 with spin-vortex crystal magnetic order
(2020)
The CaK(Fe1−xNix)4As4 superconductors resemble the archetypal 122-type iron-based materials but have a crystal structure with distinctly lower symmetry. This family hosts one of the few examples of the so-called spin-vortex crystal magnetic order, a non-collinear magnetic configuration that preserves tetragonal symmetry, in contrast to the orthorhombic collinear stripe-type magnetic configuration common to the 122-type systems. Thus, nematic order is completely absent from its phase diagram. To investigate the evolution of nematic fluctuations in such a case, we present elastoresistance and elastic modulus measurements in CaK(Fe1−xNix)4As4 (x=0−0.05) combined with phenomenological modeling and density functional theory. We find clear experimental signatures of considerable nematic fluctuations, including softening of the Young's modulus Y[110] and a Curie-Weiss type divergence of the B2g elastoresistance coefficient in CaK(Fe0.951Ni0.049)4As4. Overall, nematic fluctuations within this series bear strong similarities to the hole-doped Ba1−xKxFe2As2 series, including a substitution-induced sign change. Our theoretical analysis addresses the effect of the specific crystal symmetry of the 1144-type structure in determining its magnetic ground state and on the nematic fluctuations.
The discovery of the 1144-phase, e.g. CaKFe4As4, creates opportunities to build novel intermetallics with alternative stacking of two parent compounds. Here we formalize the idea by defining a class of bulk crystalline solids with A-B stacking (including 1144-phases and beyond), which is a generalization of hetero-structures from few-layer or thin-film semi-conductors to bulk intermetallics. Theoretically, four families of phosphides \textit{AB}(TM)4P4 (TM=Fe, Ru, Co, Ni) are investigated by first-principles calculations, wherein configurational, vibrational and electronic degrees of freedom are considered. It predicts a variety of stable 1144-phases (especially Ru- and Fe-phosphides). Stability rules are found and structural/electronic properties are discussed. Experimentally, we synthesize high-purity CaKRu4P4 as a proof of principle example. The synthetic method is simple and easily applied. Moreover, it alludes to a strategy to explore complex multi-component compounds, facilitated by a phase diagram coordinated by collective descriptors.
The discovery of the 1144-phase, e.g. CaKFe4As4, creates opportunities to build novel intermetallics with alternative stacking of two parent compounds. Here we formalize the idea by defining a class of bulk crystalline solids with A-B stacking (including 1144-phases and beyond), which is a generalization of hetero-structures from few-layer or thin-film semi-conductors to bulk intermetallics. Theoretically, four families of phosphides \textit{AB}(TM)4P4 (TM=Fe, Ru, Co, Ni) are investigated by first-principles calculations, wherein configurational, vibrational and electronic degrees of freedom are considered. It predicts a variety of stable 1144-phases (especially Ru- and Fe-phosphides). Stability rules are found and structural/electronic properties are discussed. Experimentally, we synthesize high-purity CaKRu4P4 as a proof of principle example. The synthetic method is simple and easily applied. Moreover, it alludes to a strategy to explore complex multi-component compounds, facilitated by a phase diagram coordinated by collective descriptors.
The discovery of the 1144-phase, e.g. CaKFe4As4, creates opportunities to build novel intermetallics with alternative stacking of two parent compounds. Here we formalize the idea and introduce a concept, namely hetero-crystals (HC), to describe a unique class of bulk crystalline solids with such A-B stacking (including 1144-phases and beyond). HC generalizes hetero-structures from few-layer or thin-film semi-conductors to bulk intermetallics. We illustrate the HC concept with the example of 1144-phases. Theoretically, four families of phosphides \textit{AB}(TM)4P4 (TM=Fe, Ru, Co, Ni) are investigated by first-principles calculations, wherein configurational, vibrational and electronic degrees of freedom are considered. It predicts a variety of stable 1144-phases (especially Ru- and Fe-phosphides). Stability rules are found and structural/electronic properties are discussed. Experimentally, we synthesize high-purity CaKRu4P4 as a proof of principle example of such a HC. The synthetic method is simple and can be applied to other HC. Moreover, HC alludes to a new strategy to explore complex multi-component compounds, facilitated by a new phase diagram coordinated by collective descriptors.
In magic angle twisted bilayer graphene, transport, thermodynamic and spectroscopic experiments pinpoint at a competition between distinct low-energy states with and without electronic order, as well as a competition between localized and delocalized charge carriers. In this study, we utilize Dynamical Mean Field Theory (DMFT) on the topological heavy Fermion (THF) model of twisted bilayer graphene to investigate the emergence of electronic correlations and long-range order in the absence of strain. We explain the nature of emergent insulating and correlated metallic states, as well as transitions between them driven by three central phenomena: (i) the formation of local spin and valley isospin moments around 100K, (ii) the ordering of the local isospin moments around 10K, and (iii) a cascadic redistribution of charge between localized and delocalized electronic states upon doping. At integer fillings, we find that low energy spectral weight is depleted in the symmetric phase, while we find insulating states with gaps enhanced by exchange coupling in the zero-strain ordered phases. Doping away from integer filling results in distinct metallic states: a "bad metal" above the ordering temperature, where coherence of the low-energy electronic excitations is suppressed by scattering off the disordered local moments, and a "good metal" in the ordered states with coherence of quasiparticles facilitated by isospin order. Upon doping, there is charge transfer between the localized and delocalized orbitals of the THF model such that they get periodically filled and emptied in between integer fillings. This charge reshuffling manifests itself in cascades of doping-induced Lifshitz transitions, local spectral weight redistributions and periodic variations of the electronic compressibility ranging from nearly incompressible to negative.
Twisted heterostructures of van der Waals materials have received much attention for their many remarkable properties. Here, we present a comprehensive theory of the long-range ordered magnetic phases of twisted bilayer α-RuCl3 via a combination of first-principles calculations and atomistic simulations. While a monolayer exhibits zigzag antiferromagnetic order with three possible ordering wave vectors, a rich phase diagram is obtained for moiré superlattices as a function of interlayer exchange and twist angle. For large twist angles, each layer spontaneously picks a single zigzag ordering wave vector, whereas, for small twist angles, the ground state involves a combination of all three wave vectors in a complex hexagonal domain structure. This multi-domain order minimizes the interlayer energy while enduring the energy cost due to the domain wall formation. Our results indicate that magnetic frustration due to stacking-dependent interlayer exchange in moiré superlattices can be used to tune the magnetic ground state and enhance quantum fluctuations in α-RuCl3.
Although iron-based catalysts are regarded as a promising alternative to precious metal catalysts, their precise electronic structures during catalysis still pose challenges for computational descriptions. A particularly urgent question is the influence of the environment on the electronic structure, and how to describe this properly with computational methods. Here, we study an iron porphyrin chloride complex adsorbed on a graphene sheet using density functional theory calculations to detail how much the electronic structure is influenced by the presence of a graphene layer. Our results indicate that weak interactions due to van der Waals forces dominate between the porphyrin complex and graphene, and only a small amount of charge is transferred between the two entities. Furthermore, the interplay of the ligand field environment, strong p − d hybridization, and correlation effects within the complex are strongly involved in determining the spin state of the iron ion. By bridging molecular chemistry and solid state physics, this study provides first steps towards a joint analysis of the properties of iron-based catalysts from first principles.
Although iron-based catalysts are regarded as a promising alternative to precious metal catalysts, their precise electronic structures during catalysis still pose challenges for computational descriptions. A particularly urgent question is the influence of the environment on the electronic structure, and how to describe this properly with computational methods. Here, we study an iron porphyrin chloride complex adsorbed on a graphene sheet using density functional theory calculations to detail how much the electronic structure is influenced by the presence of a graphene layer. Our results indicate that weak interactions due to van der Waals forces dominate between the porphyrin complex and graphene, and only a small amount of charge is transferred between the two entities. Furthermore, the interplay of the ligand field environment, strong p − d hybridization, and correlation effects within the complex are strongly involved in determining the spin state of the iron ion. By bridging molecular chemistry and solid state physics, this study provides first steps towards a joint analysis of the properties of iron-based catalysts from first principles.
The antiferromagnet and semimetal EuCd2As2 has recently attracted a lot of attention due to a wealth of topological phases arising from the interplay of topology and magnetism. In particular, the presence of a single pair of Weyl points is predicted for a ferromagnetic configuration of Eu spins along the c-axis in EuCd2As2. In the search for such phases, we investigate here the effects of hydrostatic pressure in EuCd2As2. For that, we present specific heat, transport and μSR measurements under hydrostatic pressure up to ∼2.5GPa, combined with {\it ab initio} density functional theory (DFT) calculations. Experimentally, we establish that the ground state of EuCd2As2 changes from in-plane antiferromagnetic (AFMab) to ferromagnetic at a critical pressure of ≈2\,GPa, which is likely characterized by the moments dominantly lying within the ab plane (FMab). The AFMab-FMab transition at such a relatively low pressure is supported by our DFT calculations. Furthermore, our experimental and theoretical results indicate that EuCd2As2 moves closer to the sought-for FMc state (moments ∥ c) with increasing pressure further. We predict that a pressure of ≈\,23\,GPa will stabilize the FMc state, if Eu remains in a 2+ valence state. Thus, our work establishes hydrostatic pressure as a key tuning parameter that (i) allows for a continuous tuning between magnetic ground states in a single sample of EuCd2As2 and (ii) enables the exploration of the interplay between magnetism and topology and thereby motivates a series of future experiments on this magnetic Weyl semimetal.
In recent years, the notion of 'Quantum Materials' has emerged as a powerful unifying concept across diverse fields of science and engineering, from condensed-matter and coldatom physics to materials science and quantum computing. Beyond traditional quantum materials such as unconventional superconductors, heavy fermions, and multiferroics, the field has significantly expanded to encompass topological quantum matter, two-dimensional materials and their van der Waals heterostructures, Moiré materials, Floquet time crystals, as well as materials and devices for quantum computation with Majorana fermions. In this Roadmap collection we aim to capture a snapshot of the most recent developments in the field, and to identify outstanding challenges and emerging opportunities. The format of the Roadmap, whereby experts in each discipline share their viewpoint and articulate their vision for quantum materials, reflects the dynamic and multifaceted nature of this research area, and is meant to encourage exchanges and discussions across traditional disciplinary boundaries. It is our hope that this collective vision will contribute to sparking new fascinating questions and activities at the intersection of materials science, condensed matter physics, device engineering, and quantum information, and to shaping a clearer landscape of quantum materials science as a new frontier of interdisciplinary scientific inquiry. We stress that this article is not meant to be a fully comprehensive review but rather an up-to-date snapshot of different areas of research on quantum materials with a minimal number of references focusing on the latest developments.
The discovery of superconductivity in layered vanadium-based kagome metals AV3Sb5 (A: K, Rb, Cs) has added a new family of materials to the growing class of possible unconventional superconductors. However, the nature of the superconducting pairing in these materials remains elusive. We present a microscopic theoretical study of the leading superconducting instabilities on the kagome lattice based on spin- and charge-fluctuation mediated Cooper pairing. The applied methodology includes effects of both on-site and nearest-neighbor repulsive Coulomb interactions. Near the upper van Hove filling -- relevant for the AV3Sb5 materials -- we find a rich phase diagram with several pairing symmetries being nearly degenerate. In particular, while a substantial fraction of the phase diagram is occupied by a spin-singlet order parameter transforming as a two-dimensional irreducible representation of the point group, several nodal spin-triplet pairing states remain competitive. We compute the band and interaction parameter-dependence of the hierarchy of the leading superconducting instabilities, and determine the detailed momentum dependence of the resulting preferred gap structures. Crucially, for moderate values of the interaction parameters, the individual pairing states depend strongly on momentum and exhibit multiple nodes on the Fermi surface. We discuss the properties of these superconducting gap structures in light of recent experimental developments of the AV3Sb5 materials.
Under temperature or pressure tuning, tetragonal EuPd2Si2 is known to undergo a valence transition from nearly divalent to nearly trivalent Eu accompanied by a volume reduction. Albeit intensive work, its microscopic origin is still being discussed. Here, we investigate the mechanism of the valence transition under volume compression by ab initio density functional theory (DFT) calculations. Our analysis of the electronic and magnetic properties of EuPd2Si2 when approaching the valence transition shows an enhanced c-f hybridization between localized Eu 4f states and itinerant conduction states (Eu 5d, Pd 4d, and Si 3p) where an electronic charge redistribution takes place. We observe that the change in the electronic structure is intimately related to the volume reduction where Eu-Pd(Si) bond lengths shorten and, for the transition to happen, we trace the delicate balance between electronic bandwidth, crystal field splitting, Coulomb repulsion, Hund's coupling and spin-orbit coupling. In a next step we compare and benchmark our DFT results to surface-sensitive photoemission data in which the mixed-valent properties of EuPd2Si2 are reflected in a simultaneous observation of divalent and trivalent signals from the Eu 4f shell. The study serves as well to explore the limits of density functional theory and the choice of exchange correlation functionals to describe such a phenomenon as a valence transition.
Under temperature or pressure tuning, tetragonal EuPd2Si2 is known to undergo a valence transition from nearly divalent to nearly trivalent Eu accompanied by a volume reduction. Albeit intensive work, its origin is not yet completely understood. Here, we investigate the mechanism of the valence transition under volume compression by density functional theory calculations (DFT). Our analysis suggests that the transition is a consequence of an enhanced c−f hybridization between localized Eu 4f states and itinerant conduction states (Eu 5d, Pd 4d, and Si 3p) where the interplay of the electronic bandwidth, crystal field environment, Coulomb repulsion, Hund's coupling and spin-orbit coupling plays a crucial role for the transition to happen. The change in the electronic structure is intimately related to the volume reduction where Eu-Pd(Si) bond lengths shorten. In a next step we compare our DFT results to surface-sensitive photoemission data in which the mixed-valent properties of EuPd2Si2 are reflected in a simultaneous observation of divalent and trivalent signals from the Eu 4f shell.
RuO2: a puzzle to be solved
(2023)
Altermagnetism is a topic that has lately been gaining attention and the RuO2 compound is among one of the most studied altermagnetic candidates. However, the survey of available literature on RuO2 properties suggests that there is no consensus about the magnetism of this material. By performing density functional theory calculations, we show that the electronic properties of stoichiometric RuO2 are described in terms of a smaller Hubbard U within DFT+U than the value required to have magnetism. We further argue that Ru vacancies can actually aid the formation of a magnetic state in RuO2. This in turn suggests that a characterization of the amount of Ru vacancies in experimental samples might help the resolution of the controversy between the different experimental results.
We investigate the magnetism of a previously unexplored distorted spin-1/2 kagome model consisting of three symmetry-inequivalent nearest-neighbor antiferromagnetic Heisenberg couplings and uncover a rich ground state phase diagram even at the classical level. Using analytical arguments and numerical techniques we identify a collinear Q⃗ =0 magnetic phase, two unusual non-collinear coplanar Q⃗ =(1/3,1/3) phases and a classical spin liquid phase with a degenerate manifold of non-coplanar ground states, resembling the jammed spin liquid phase found in the context of a bond-disordered kagome antiferromagnet. We further show with density functional theory calculations that the recently synthesized Y-kapellasite Y3Cu9(OH)19Cl8 is a realization of this model and predict its ground state to lie in the region of Q⃗ =(1/3,1/3) order, which remains stable even after inclusion of quantum fluctuation effects within variational Monte Carlo and pseudofermion functional renormalization group. Interestingly, the excitation spectrum of Y-kapellasite lies between that of an underlying triangular lattice of hexagons and a kagome lattice of trimers. The presented model opens a new direction in the study of kagome antiferromagnets.
Lattice strains of appropriate symmetry have served as an excellent tool to explore the interaction of superconductivity in the iron-based superconductors with nematic and stripe spin-density wave (SSDW) order, which are both closely tied to an orthorhombic distortion. In this work, we contribute to a broader understanding of the coupling of strain to superconductivity and competing normal-state orders by studying CaKFe4As4 under large, in-plane strains of B1g and B2g symmetry. In contrast to the majority of iron-based superconductors, pure CaKFe4As4 exhibits superconductivity with relatively high transition temperature of Tc∼35 K in proximity of a non-collinear, tetragonal, hedgehog spin-vortex crystal (SVC) order. Through experiments, we demonstrate an anisotropic in-plane strain response of Tc, which is reminiscent of the behavior of other pnictides with nematicity. However, our calculations suggest that in CaKFe4As4, this anisotropic response correlates with the one of the SVC fluctuations, highlighting the close interrelation of magnetism and high-Tc superconductivity. By suggesting moderate B2g strains as an effective parameter to change the stability of SVC and SSDW, we outline a pathway to a unified phase diagram of iron-based superconductivity.
Controlling and understanding electron correlations in quantum matter is one of the most challenging tasks in materials engineering. In the past years a plethora of new puzzling correlated states have been found by carefully stacking and twisting two-dimensional van der Waals materials of different kind. Unique to these stacked structures is the emergence of correlated phases not foreseeable from the single layers alone. In Ta-dichalcogenide heterostructures made of a good metallic “1H”- and a Mott insulating “1T”-layer, recent reports have evidenced a cross-breed itinerant and localized nature of the electronic excitations, similar to what is typically found in heavy fermion systems. Here, we put forward a new interpretation based on first-principles calculations which indicates a sizeable charge transfer of electrons (0.4-0.6 e) from 1T to 1H layers at an elevated interlayer distance. We accurately quantify the strength of the interlayer hybridization which allows us to unambiguously determine that the system is much closer to a doped Mott insulator than to a heavy fermion scenario. Ta-based heterolayers provide therefore a new ground for quantum-materials engineering in the regime of heavily doped Mott insulators hybridized with metallic states at a van der Waals distance.
Deconfinement of Mott localized electrons into topological and spin–orbit-coupled Dirac fermions
(2020)
The interplay of electronic correlations, spin–orbit coupling and topology holds promise for the realization of exotic states of quantum matter. Models of strongly interacting electrons on honeycomb lattices have revealed rich phase diagrams featuring unconventional quantum states including chiral superconductivity and correlated quantum spin Hall insulators intertwining with complex magnetic order. Material realizations of these electronic states are, however, scarce or inexistent. In this work, we propose and show that stacking 1T-TaSe2 into bilayers can deconfine electrons from a deep Mott insulating state in the monolayer to a system of correlated Dirac fermions subject to sizable spin–orbit coupling in the bilayer. 1T-TaSe2 develops a Star-of-David charge density wave pattern in each layer. When the Star-of-David centers belonging to two adyacent layers are stacked in a honeycomb pattern, the system realizes a generalized Kane–Mele–Hubbard model in a regime where Dirac semimetallic states are subject to significant Mott–Hubbard interactions and spin–orbit coupling. At charge neutrality, the system is close to a quantum phase transition between a quantum spin Hall and an antiferromagnetic insulator. We identify a perpendicular electric field and the twisting angle as two knobs to control topology and spin–orbit coupling in the system. Their combination can drive it across hitherto unexplored grounds of correlated electron physics, including a quantum tricritical point and an exotic first-order topological phase transition.
The antiferromagnet and semimetal EuCd2As2 has recently attracted a lot of attention due to a wealth of topological phases arising from the interplay of topology and magnetism. In particular, the presence of a single pair of Weyl points is predicted for a ferromagnetic configuration of Eu spins along the c-axis in EuCd2As2. In the search for such phases, we investigate here the effects of hydrostatic pressure in EuCd2As2. For that, we present specific heat, transport and μSR measurements under hydrostatic pressure up to ∼2.5GPa, combined with {\it ab initio} density functional theory (DFT) calculations. Experimentally, we establish that the ground state of EuCd2As2 changes from in-plane antiferromagnetic (AFMab) to ferromagnetic at a critical pressure of ≈2\,GPa, which is likely characterized by the moments dominantly lying within the ab plane (FMab). The AFMab-FMab transition at such a relatively low pressure is supported by our DFT calculations. Furthermore, our experimental and theoretical results indicate that EuCd2As2 moves closer to the sought-for FMc state (moments ∥ c) with increasing pressure further. We predict that a pressure of ≈\,23\,GPa will stabilize the FMc state, if Eu remains in a 2+ valence state. Thus, our work establishes hydrostatic pressure as a key tuning parameter that (i) allows for a continuous tuning between magnetic ground states in a single sample of EuCd2As2 and (ii) enables the exploration of the interplay between magnetism and topology and thereby motivates a series of future experiments on this magnetic Weyl semimetal.
Electronic systems living on Archimedean lattices such as kagome and square–octagon networks are presently being intensively discussed for the possible realization of topological insulating phases. Coining the most interesting electronic topological states in an unbiased way is however not straightforward due to the large parameter space of possible Hamiltonians. A possible approach to tackle this problem is provided by a recently developed statistical learning method (Mertz and Valentí in Phys Rev Res 3:013132, 2021. https://doi.org/10.1103/PhysRevResearch.3.013132), based on the analysis of a large data sets of randomized tight-binding Hamiltonians labeled with a topological index. In this work, we complement this technique by introducing a feature engineering approach which helps identifying polynomial combinations of Hamiltonian parameters that are associated with non-trivial topological states. As a showcase, we employ this method to investigate the possible topological phases that can manifest on the square–octagon lattice, focusing on the case in which the Fermi level of the system lies at a high-order van Hove singularity, in analogy to recent studies of topological phases on the kagome lattice at the van Hove filling.
Critical spin liquid versus valence-bond glass in a triangular-lattice organic antiferromagnet
(2019)
In the quest for materials with unconventional quantum phases, the organic triangular-lattice antiferromagnet κ-(ET)2Cu2(CN)3 has been extensively discussed as a quantum spin liquid (QSL) candidate. The description of its low temperature properties has become, however, a particularly challenging task. Recently, an intriguing quantum critical behaviour was suggested from low-temperature magnetic torque experiments. Here we highlight significant deviations of the experimental observations from a quantum critical scenario by performing a microscopic analysis of all anisotropic contributions, including Dzyaloshinskii–Moriya and multi-spin scalar chiral interactions. Instead, we show that disorder-induced spin defects provide a comprehensive explanation of the low-temperature properties. These spins are attributed to valence bond defects that emerge spontaneously as the QSL enters a valence-bond glass phase at low temperature. This theoretical treatment is applicable to a general class of frustrated magnetic systems and has important implications for the interpretation of magnetic torque, nuclear magnetic resonance, thermal transport and thermodynamic experiments.