First-principles insights into the mechanical, optoelectronic, thermophysical, and lattice dynamical properties of binary topological semimetal BaGa2

In the present study we have investigated structural properties, electronic band dispersion, elastic constants, acoustic behavior, phonon spectrum, optical and a number of thermophysical parameters binary topological semimetal BaGa2 in details via first-principles calculations using density functional theory (DFT) based formalisms. The structure states with spin–orbit coupling reveal semimetallic nature clear signatures. minimum thermal conductivities anisotropies compound are calculated. constants dispersion show that under is both mechanically dynamically stable. Comprehensive shows possesses fairly isotropic mechanical reasonably good machinability, low Debye temperature melting point. chemical bonding interpreted energy states, electron distribution, properties Mulliken bond population analysis. ionic covalent bondings. reflectivity spectra strong anisotropy respect to polarization incident electric field visible mid-ultraviolet regions. High over wide spectral range makes suitable as reflecting material. also an efficient absorber ultraviolet radiation. Furthermore, refractive index quite high infrared range. All dependent metallic features complete accord underlying bulk calculations. Most results presented this novel should serve useful reference for future study.