First-principles study of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge)

摘要

We investigate the electronic structure and magnetic properties of fourquaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge) by usingfirst-principle calculations. It is shown that ZrMnVSi, ZrMnVGe and ZrCoFeSiare half-metallic ferromagnets with considerable half-metallic gaps of 0.14,0.18 and 0.22 eV, respectively. ZrCoFeGe is a nearly half-metallic, the changesof properties for this alloy under pressure is investigated, the spinpolarization of this alloy is 98.99\% at equilibrium lattice constant.