Revealing half-metallicity: Predicting large bandgaps in halogen-based full-Heusler alloys

• DOI: 10.1016/j.rinp.2024.107419
• Publication Date: 2024-02-02T03:34:01Z
• Authors: Iltaf Muhammad; Shehzad Ahmed; Naeem Ullah; Muhammad Mushtaq; Maryam Liaqat; Xiaoqing Tian; Jian-Min Zhang
• Keywords: Magnetic semiconductor; Half-metal

As for spintronic applications, all information is encoded in the spin degree of freedom, so key issues are high spin-polarization, large half-metallic (HM) bandgap, magnetic moment and higher Curie temperature than room temperature. In this paper, we studied halogen based CsYZ2 (Y = V or Cr; Z F, Cl, Br I) full-Heusler alloys. Our study reveals that CsVF2, CsVCl2, CsVI2 CsCrI2 alloys HM ferromagnets while remaining exhibits semiconductor behavior. The electronic structures indicate these open very bandgaps spin-down channel. Following Slater-Pauling rule Mt=Zt-16, exhibit total moments Mt 4.00 μBf.u. when Y 5.00 Cr. temperatures appropriate applications at Furthermore, absorption coefficient α(ω) CsVF2 alloy better from other visible region. maximum ZT 0.7 obtained CsCrBr2 an ideal candidate thermoelectric (TE) applications.