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

Gang Lei; Ge-Yong Mao; Huan-Huan Xie; Jian-Bo Deng; Lei Li; Qiang Gao

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

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arxiv 1501.00542 v1 pith:MX6DUJ3E submitted 2015-01-03 cond-mat.mtrl-sci physics.comp-ph

Huan-Huan Xie , Qiang Gao , Lei Li , Gang Lei , Ge-Yong Mao , Jian-Bo Deng This is my paper

classification cond-mat.mtrl-sciphysics.comp-ph

keywords half-metallicalloyalloysfourheuslerpropertiesquaternaryzrcofez

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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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