Effects of structural change on half-metallicity of CoMnZ (Z=P, As, Sb):A first-principle study

摘要

The Cl_b, and Fm-3m phases of CoMnZ (Z=P, As, Sb) were studied via first-principle calculations. The C1_b CoMnZ exhibits half-metallicity and is more energetically stable than Fm-3m CoMnZ. Under volume distortions, CoMnP, CoMnAs, and CoMnSb can maintain half-metallicity for volume alterations of -16% to 16%, - 20% to 11 %, and - 32% to 0%, respectively. Under tetragonal distortions, CoMnP, CoMnAs, and CoMnSb can maintain half-metallicity from a change of in-plane lattice constants of 0.500-0.580, 0.515-0.585, and 0.545-585 nm, respectively.