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.
【 授权许可】
Free