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American Physical Society, Physical Review B (Condensed Matter), 10(67)

DOI: 10.1103/physrevb.67.104417

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

Journal article published in 2003 by Iosif Galanakis ORCID, Phivos Mavropoulos
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

We report systematic first-principles calculations for ordered zinc-blende compounds of the transition metal elements V, Cr, Mn with the sp elements N, P, As, Sb, S, Se, Te, motivated by recent fabrication of zinc-blende CrAs, CrSb, and MnAs. They show 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. ; Comment: 2nd Version: lattice constants calculations added, text revised