2018/08/08 by Qiang Gao, Ingo Opahle, Hongbin Zhang · 113 citations
Materials Science · Physics and Astronomy · #2D Materials and Applications #Density functional theory #Electronic structure #Fermi level #Heusler alloys: electronic and magnetic properties #Magnetoresistance #Semiconductor #Spintronics #Topological Materials and Phenomena #Transition metal #Valence (chemistry) #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevmaterials.3.024410
published in Physical Review Materials 3(2) (American Physical Society) · 12 pages, 5 figures
arxiv created 2018/08/08 · openalex created_date 2018/08/22 · openalex publication_date 2019/02/27 · arxiv updated 2019/03/06 · openalex updated_date 2026/08/05
Based on high-throughput density functional theory calculations, we performed a systematic screening for spin-gapless semiconductors (SGSs) in quaternary Heusler alloys XX^\ensuremath'YZ (X, X^\ensuremath', and Y are transition metal elements except Tc, and Z is one of B, Al, Ga, In, Si, Ge, Sn, Pb, P, As, Sb, and Bi). Following an empirical rule, we focused on compounds with 21, 26, or 28 valence electrons, resulting in 12 000 possible chemical compositions. After systematically evaluating the thermodynamic, mechanical, and dynamical stabilities, we have identified 70 so far unreported SGSs, confirmed by explicit electronic structure calculations with proper magnetic ground states, of which 17 candidates have a distance to the convex hull smaller than 0.10 eV/atom. It is demonstrated that all four types of SGSs can be realized, defined based on the spin characters of the bands around the Fermi energy. Type-II SGSs show promising transport properties for spintronic applications. The effect of spin-orbit coupling is investigated, resulting in large anisotropic magnetoresistance and anomalous Nernst effects.