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Heterostructures of graphene in proximity to magnetic insulators open the possibility to investigate exotic states emerging from the interplay of magnetism, strain and charge transfer between the layers. Recent reports on the growth of self-integrated atomic wires of β-RuCl3 on graphite suggest these materials as versatile candidates to investigate these effects. Here we present detailed first principles calculations on the charge transfer and electronic structure of β-RuCl3/heterostructures and provide a comparison with the work function analysis of the related honeycomb family members α-RuX3 (X = Cl,Br,I). We find that proximity of the two layers leads to a hole-doped graphene and electron-doped RuX3 in all cases, which is sensitively dependent on the distance between the two layers. Furthermore, strain effects due to lattice mismatch control the magnetization which itself has a strong effect on the charge transfer. Charge accumulation in β-RuCl3 strongly drops away from the chain making such heterostructures suitable candidates for sharp interfacial junctions in graphene-based devices.

Continued advances in quantum technologies rely on producing nanometer-scale wires. Although several state-of-the-art nanolithographic technologies and bottom-up synthesis processes have been used to engineer these wires, critical challenges remain in growing uniform atomic-scale crystalline wires and constructing their network structures. Here, we discover a simple method to fabricate atomic-scale wires with various arrangements, including stripes, X-junctions, Y-junctions, and nanorings. Single-crystalline atomic-scale wires of a Mott insulator, whose bandgap is comparable to those of wide-gap semiconductors, are spontaneously grown on graphite substrates by pulsed-laser deposition. These wires are one unit cell thick and have an exact width of two and four unit cells (1.4 and 2.8 nm) and lengths up to a few micrometers. We show that the nonequilibrium reaction-diffusion processes may play an essential role in atomic pattern formation. Our findings offer a previously unknown perspective on the nonequilibrium self-organization phenomena on an atomic scale, paving a unique way for the quantum architecture of nano-network.

We investigate the magnetism of a previously unexplored distorted spin-1/2 kagome model consisting of three symmetry-inequivalent nearest-neighbor antiferromagnetic Heisenberg couplings Jhexagon, J and J', and uncover a rich ground state phase diagram even at the classical level. Using analytical arguments and numerical techniques we identify a collinear Q = 0 magnetic phase, two unusual non-collinear coplanar Q = (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 Q = (1/3,1/3) order, which remains stable even after inclusion of quantum fluctuation effects within variational Monte Carlo and pseudofermion functional renormalization group. The presented model opens a new direction in the study of kagome antiferromagnets.

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.

Due to the small photon momentum, optical spectroscopy commonly probes magnetic excitations only at the center of the Brillouin zone; however, there are ways to override this restriction. In case of the distorted kagome quantum magnet Y-kapellasite, Y3Cu9(OH)19Cl8, under scrutiny here, the spin (magnon) density of states (SDOS) can be accessed over the entire Brillouin zone through three-center magnon excitations. This mechanism is aided by the three different magnetic sublattices and strong short-range correlations in the distorted kagome lattice. The results of THz time-domain experiments agree remarkably well with linear spin-wave theory (LSWT). Relaxing the conventional zone-center constraint of photons gives a new aspect to probe magnetism in matter.

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.

Electronic and magnetic properties of the RuX3 (X=Cl, Br, I) family: two siblings - and a cousin?
(2022)

Motivated by reports of metallic behavior in the recently synthesized RuI3, in contrast to the Mott-insulating nature of the actively discussed α-RuCl3, as well as RuBr3, we present a detailed comparative analysis of the electronic and magnetic properties of this family of trihalides. Using a combination of first-principles calculations and effective-model considerations, we conclude that RuI3, similarly to the other two members, is most probably on the verge of a Mott insulator, but with much smaller magnetic moments and strong magnetic frustration. We predict the ideal pristine crystal of RuI3 to have a nearly vanishing conventional nearest-neighbor Heisenberg interaction and to be a quantum spin liquid candidate of a possibly different kind than the Kitaev spin liquid. In order to understand the apparent contradiction to the reported resistivity ρ, we analyze the experimental evidence for all three compounds and propose a scenario for the observed metallicity in existing samples of RuI3. Furthermore, for the Mott insulator RuBr3, we obtain a magnetic Hamiltonian of a similar form to that in the much-discussed α-RuCl3 and show that this Hamiltonian is in agreement with experimental evidence in RuBr3.

Motivated by recent reports of a quantum-disordered ground state in the triangular lattice compound NaRuO2, we derive a jeff = 1/2 magnetic model for this system by means of first-principles calculations. The pseudospin Hamiltonian is dominated by bond-dependent off-diagonal Γ interactions, complemented by a ferromagnetic Heisenberg exchange and a notably antiferromagnetic Kitaev term. In addition to bilinear interactions, we find a sizable four-spin ring exchange contribution with a strongly anisotropic character, which has been so far overlooked when modeling Kitaev materials. The analysis of the magnetic model, based on the minimization of the classical energy and exact diagonalization of the quantum Hamiltonian, points toward the existence of a rather robust easy-plane ferromagnetic order, which cannot be easily destabilized by physically relevant perturbations.