Electronic Structure of B20 (FeSi-Type) Transition-Metal Monosilicides

Abstract

Monosilicides of transition metals crystallizing in a B20 (FeSi-type) structure (space group P2 1 3, #198) possess a wide range of specific properties. Among them are semiconductors, metals, and paramagnetic, diamagnetic, and ferromagnetic compounds. Some of them were studied as promising thermoelectric materials. Recently, B20 monosilicides have attracted attention as a new class of topological semimetals with topological charge greater than unity. In the present work, we analyze the electronic structures of B20-type monosilicides of the fourth, fifth, and sixth periods of the Periodic Table in order to reveal their common features and peculiarities. To make this analysis more consistent, we performed a density-functional study of the electronic structures of the monosilicides in a unified manner. We reviewed the results of previous calculations and the available experimental data, comparing them with our results. The band structures of ReSi and TcSi not found in the literature were calculated and analyzed as well. The topological properties of these materials and of some isostructural germanides and stannides were investigated. Analysis reveals the current understanding of electronic structures and properties of this compound group.

Atomistic investigation of surface characteristics and electronic features at high-purity FeSi(110) presenting interfacial metallicity

“…It is worth noting that the reported FeSi bulk band structure is similar to that of other transition metal silicides with B20 structure (21,54,55). The special feature of FeSi is a Fermi level separating the valence and conduction bands.…”

Effect of Deformation on Topological Properties of Cobalt Monosilicide

“…Band broadening in CoSi is small in the range of ±0.3 eV near the Fermi level and decreases with the temperature. Thus, DFT description of CoSi band structure should give quite accurate results, that is confirmed by ARPES experiments [18][19][20] and by the better agreement of calculated lattice constants and elastic modules with experimental results for CoSi, compared to other monosilicides of the elements of the 4th period [22].…”

Synergistic computational and experimental discovery of novel magnetic materials

“…124 In addition, there are several unexplored B20-ordered compounds such as CrSi, CoGe, RuSi, RhSi, RhGe, and RhSn. 125 It is worthwhile to exploit the quantum-phase transition in these compounds by adding excess Co, which may yield new materials with high T c and skyrmion size below the sub-10 nm.…”