Antiferromagnetic half-metallicity of transition metal nitrides under volume expansion
Department of Physics, College of Sciences, Shiraz
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Received in final form: 12 December 2012
Published online: 4 March 2013
The transition metal pnictides ABX2 have been recently proposed as half-metallic fully compensated ferrimagnets, also briefly referred to as half-metallic “antiferromagnets” [N. Long, M.Ogura, H. Akai, J. Phys.: Condens. Matter 21, 064241 (2009)]. In this work we carry out a systematic study of the more promising cases of the transition metal nitrides MnCoN2 and NiCrN2 on the basis of density functional theory in the framework of full-potential linearized augmented plane wave method. The electronic structures and the magnetic properties of the above hypothetical compounds in Zinc-blende-type, NaCl-type, and Wurtzite-type structure are calculated within generalized gradient approximation. The results reveal that, although these compounds are metallic in their bulk equilibrium in all three structures, they exhibit antiferromagnetic half-metallicity under negative stress or volume expansion in a limited range of lattice parameters, which is significantly larger than the equilibrium values. This suggests that a situation in which half-metallicity may arise, is when these compounds are coated on semiconducting layers of larger lattice constant.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag, 2013