期刊论文详细信息
Zinc-blende compounds of transition elements with N, P, As, Sb, S, Se, and Te as half-metallic systems
Article
关键词: SHAPE-TRUNCATION FUNCTIONS;    MOLECULAR-BEAM EPITAXY;    ELECTRONIC-STRUCTURE;    MAGNETIC-PROPERTIES;    ATOM IMPURITIES;    SEMICONDUCTORS;    3D;    FERROMAGNETISM;    POLYHEDRA;    GROWTH;   
DOI  :  10.1103/PhysRevB.67.104417
来源: SCIE
【 摘 要 】

We report systematic first-principles calculations for ordered zinc-blende compounds of the transition metal elements V, Cr, and Mn with the sp elements N, P, As, Sb, S, Se, and Te, motivated by a recent fabrication of zinc-blende CrAs, CrSb, and MnAs. They show a ferromagnetic half-metallic behavior for a wide range of lattice constants. We discuss the origin and trends of half-metallicity, present the calculated equilibrium lattice constants, and examine the half-metallic behavior of their transition element terminated (001) surfaces.

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