TY  - INPR
A1  - Song, Boqun
A1  - Xu, Mingyu
A1  - Borisov, Vladislav
A1  - Palasyuk, Olena
A1  - Wang, Cai-Zhuang
A1  - Valentí, Roser
A1  - Canfield, Paul C.
A1  - Ho, Kai-Ming
T1  - Construction of A-B hetero-layer intermetallic crystals: case studies of the 1144-phase TM-phosphides AB(TM)4P4 (TM=Fe, Ru, Co, Ni)
T2  - arXiv
N2  - 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.
Y1  - 2021
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/82474
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-824747
UR  - https://arxiv.org/abs/2103.15344v3
IS  - 2103.15344 Version 3
PB  - arXiv
ER  -