First-principles study of structural, electronic, elastic, thermodynamic and optical properties of topological superconductor LuPtBi

Abstract

The structural, electronic, elastic, mechanical, thermodynamic and optical properties of LuPtBi half-Heusler compound have been demonstrated thoroughly in this study for the first time using DFT-based calculations implemented in the CASTEP code. The optimized unit cell parameters show more compatibility with the experimental data than the previously existing theoretical study of LuPtBi. The evaluated elastic constants possess positive values and satisfy Born stability conditions which reveal that LuPtBi is a mechanically stable compound. Some salient physical properties have been calculated using these elastic constants and discussed broadly. The analysis of the electronic band structure confirms semi-metallic nature of this compound. Optical analysis shows LuPtBi is a good absorbing material in the low energy region and show dielectric response even at zero energy.