Electronic structures,magnetic properties and half-metallicity in Heusler alloys Zr2IrZ (Z = Al,Ga, In) |
| |
| Affiliation: | 1. School of Physics, Tonghua Normal University, Tonghua 134002, PR China;2. School of Material Sciences and Engineering, Hebei University and Technology, Tianjin 300130, PR China;3. Condensed Matter and Sustainable Development Laboratory, Physics Department, University of Sidi-Bel-Abbès, 22000 Sidi-Bel-Abbès, Algeria;4. Department of Physics, College of Science, North China University of Science and Technology, Tangshan 063009, PR China;5. Research Center for Data Science, North China University of Science and Technology, Tangshan 063009, PR China |
| |
| Abstract: | The electronic structures, magnetic properties and half-metallicity in Zr2IrZ (Z = Al, Ga, In) alloys with the Hg2CuTi-type structure were systematically investigated by using the first-principle calculations. Zr2IrZ (Z = Al, Ga, In) alloys are predicted to be half-metallic ferrimagnets which are quite robust against hydrostatic strain and tetragonal deformation. The total magnetic moment of Zr2IrZ (Z = Al, Ga, In) alloys mainly originates from the 4d electrons of Zr atoms and follows the conventional Slater-Pauling rule: Mt = Zt−18. (Mt is the total magnetic moment per unit cell and Zt is the valence concentration). The origin of the band gap for Zr2IrZ (Z = Al, Ga, In) alloys is also well studied. Unconventionally, Zr2Ir-based alloys contain element with 5d valence electrons, which implies a wider field to search for new half-metallic materials. |
| |
| Keywords: | Half-metallicity Electronic structure Heusler alloy |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
