First-Principles Calculations to Investigate the Structural, Electronic, and Half-Metallic Properties of Ti2RhSn1-xSix, Ti2RhSn1-xGex, and Ti2RhGe1-xSix (x = 0, 0.25, 0.5, 0.75, and 1) Quaternary Heusler Alloys
First-Principles Calculations to Investigate the Structural, Electronic, and Half-Metallic Properties of Ti2RhSn1-xSix, Ti2RhSn1-xGex, and Ti2RhGe1-xSix (x = 0, 0.25, 0.5, 0.75, and 1) Quaternary Heusler Alloys
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DOI：
10.1007/s10948-018-4952-9
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发表时间：
2018-11
影响因子：
1.8
通讯作者：
Saadi Berri
中科院分区：
文献类型：
--
作者：
Saadi Berri
The structural, electronic, and magnetic properties of Ti2RhSn1-xSix, Ti2RhSn1-xGex, and Ti2RhGe1-xSix(x= 0, 0.25, 0.5, 0.75, and 1) quaternary Heusler alloys have been investigated using first-principles density functional theory within generalized gradient approximation (GGA) and local spin-density approximation with Hubbard-Ucorrections (LSDA+U). The calculations have been performed using the full-potential linearized augmented Plane wave plus local orbitals method. The crystal structures of Ti2RhSn1-xSix, Ti2RhSn1-xGex, and Ti2RhGe1-xSixwere found to be cubic in (F-43m) symmetry forx= 0, 1 and cubic in (P-43m) symmetry forx= 0.25, 0.75, while tetragonal in (P-4m2) symmetry forx= 0.5. The results show that all Ti2RhSn1-xSix, Ti2RhGe0.75Si0.25, and Ti2RhGe alloys are half-metallic ferrimagnetic. These new materials are good candidates for potential applications in spintronic.
