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

Iosif Galanakis and Phivos Mavropoulos

Phys. Rev. B 67, 104417 – 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 $\mathrm{sp}$ 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.

• Received 2 September 2002

To qownload the article click on the link below:

http://journals.aps.org.ololo.sci-hub.cc/prb/abstract/10.1103/PhysRevB.67.104417