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

2015/01/03 by Huan-Huan Xie, Qiang Gao, Xie, Huan-Huan +9
Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci #physics.comp-ph

paper · pdf · doi:10.48550/arxiv.1501.00542

18 pages, 8 figures

arxiv created 2015/01/03 · arxiv updated 2015/01/06

Abstract

We investigate the electronic structure and magnetic properties of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge) by using first-principle calculations. It is shown that ZrMnVSi, ZrMnVGe and ZrCoFeSi are 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 changes of properties for this alloy under pressure is investigated, the spin polarization of this alloy is 98.99% at equilibrium lattice constant.

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