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

作者：Xie, Huan-Huan; Gao, Qiang; Li, Lei; Lei, Gang; Mao, Ge-Yong; Hu, Xian-Ru; Deng, Jian-Bo^*

来源：Computational Materials Science, 2015, 103: 52-55.

DOI：10.1016/j.commatsci.2015.03.010

• Half metal
• Quaternary Heusler alloy
• Magnetic property
• Electronic structure

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 nearly half-metallic with a spin polarization of 98.99% at equilibrium lattice constant. Meanwhile, the changes of its properties under pressure are investigated.

• 出版日期2015-6-1
• 单位兰州大学