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

Iosif Galanakis and Phivos Mavropoulos*

Institut fu¨r Festko¨rperforschung, Forschungszentrum Ju¨lich, D-52425 Ju¨lich, Germany ~

Received 2 September 2002; revised manuscript received 11 November 2002; published 20 March 2003!

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.


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