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

• Published in: Computational materials science Vol. 103; pp. 52 - 55
• Main Authors: Xie, Huan-Huan, Gao, Qiang, Li, Lei, Lei, Gang, Mao, Ge-Yong, Hu, Xian-Ru, Deng, Jian-Bo
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.06.2015
• Subjects: Electronic structure; Ferromagnetism; Germanium; Half metal; Heusler alloys; Lattice parameters; Magnetic properties; Magnetic property; Mathematical analysis; Polarization; Quaternary Heusler alloy; Magnetic property; Half metal; Electronic structure; Quaternary Heusler alloy
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2015.03.010

The total density of states for ZrMnVSi, ZrMnVGe and ZrCoFeSi at equilibrium lattice constants. [Display omitted] •Ab initio study the electronic and magnetic properties of ZrMnVZ, ZrCoFeZ (Z=Si, Ge).•ZrMnVZ, ZrCoFeSi are a half-metallic ferromagnetic.•ZrMnVZ, ZrCoFeSi retain half-metallicity under uniform strains.•Study the effect of pressure on the magnetic properties and band gaps. 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 0.22eV, 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.