Zinc-blende compounds of transition elements with N, P, As, Sb, S, Se, and Te as half-metallic systems

2002/09/30 by I. Galanakis, Iosif Galanakis, Phivos Mavropoulos · 3 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Catalysis #Chemical and Physical Properties of Materials #Chemistry #Condensed matter physics #Crystallography #Diffraction #Ferromagnetism #Heusler alloys: electronic and magnetic properties #Lattice (music) #Lattice constant #Materials science #Metal #Metallicity #Metallurgy #Physics #Quantum mechanics #Transition metal #Zinc #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.67.104417

published as Phys. Rev. B 67, 104417 (2003) · 2nd Version: lattice constants calculations added, text revised

arxiv created 2002/11/11 · openalex publication_date 2003/03/20 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

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.

Citations

• Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

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