Antiferromagnetic half-metallicity of transition metal nitrides under volume expansion

作者：Foroughpour Marzieh^*; Davatolhagh Saeid; Tabatabaeifar Abdol Hamid

来源：European Physical Journal B, 2013, 86(3): 78.

DOI：10.1140/epjb/e2012-30929-8

The transition metal pnictides ABX(2) have been recently proposed as half-metallic fully compensated ferrimagnets, also briefly referred to as half-metallic %26quot;antiferromagnets%26quot; [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.

• 出版日期2013-3