Bhila Oliver Mnisi

Bio: Bhila Oliver Mnisi is an academic researcher. The author has contributed to research in topics: Density functional theory. The author has co-authored 1 publications.

Pressure-induced effects on physical and superconducting properties of ThIrGe: A DFT investigation

Abstract: Abstract In present years, TiNiSi-type intermetallic materials have been searched extensively because of excellent electronic, mechanical, thermodynamic and superconducting natures. In this consideration, we investigate the spin dependence electronic, optical, mechanical, thermodynamic and superconducting properties of the newly synthesized TiNiSi-type ThIrGe. In this paper, hydrostatic pressure was applied from 0 to 15 GPa as changes in physical and superconducting natures were seen. As far as our knowledge, this is the first time we report the influence of pressure on physical and superconducting parameters with/without pressure ThIrGe compounds. Structural analysis shows that the unit cell constants, a , b, c and volume, V went down with developing hydrostatic pressure. The analyzed spin-dependent band structure and density of states (DOS) imply metallic properties for both stressed and unstressed ThIrGe compounds. The spin-dependent TDOS and PDOS indicate that the ThIrGe compound has strong hybridization between Th, Ir, and Ge atoms. As Vickers hardness value lies in soft material range, we predicated ThIrGe compound has a low covalent bond. The ThIrGe compounds have ductile nature ensured by Pugh’s ratio and Poisson’s ratio values. In addition, Debye temperature and melting temperature increase with driving hydrostatic pressure. The reflectance and absorption spectra reach higher energies with increasing applied pressure. Since θ D tends to increase with driving pressure, T C may increase with driving pressure.