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

摘要

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-U corrections (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-xSix were found to be cubic in (F-43m) symmetry for x = 0, 1 and cubic in (P-43m) symmetry for x = 0.25, 0.75, while tetragonal in (P-4m2) symmetry for x = 0.5. The results show that all Ti(2)RhSn1-xSix, Ti2RhGe0.75Si0.25, and Ti2RhGe alloys are half-metallic ferrimagnetic. These new materials are good candidates for potential applications in spintronic.