Firstprinciples insights into the mechanical, optoelectronic, thermophysical, and lattice dynamical properties of binary topological semimetal BaGa_{2}
Abstract
In the present study we have investigated the structural properties, electronic band dispersion, elastic constants, acoustic behavior, phonon spectrum, optical properties, and a number of thermophysical parameters of binary topological semimetal BaGa_{2} in details via firstprinciples calculations using the density functional theory (DFT) based formalisms. The electronic band structure and density of states calculations with spinorbit coupling reveal semimetallic nature with clear topological signatures. The minimum thermal conductivities and anisotropies of the compound are calculated. The elastic constants and phonon dispersion calculations show that the compound under study is both mechanically and dynamically stable. Comprehensive study of elastic parameters shows that BaGa_{2} possesses fairly isotropic mechanical properties, reasonably good machinability, low Debye temperature and melting point. The chemical bonding in BaGa_{2} is interpreted via the electronic energy density of states, electron density distribution, elastic properties and Mulliken bond population analysis. The compound possesses both ionic and covalent bondings. The reflectivity spectra show strong anisotropy with respect to polarization of the incident electric field in the visible to midultraviolet regions. High reflectivity over wide spectral range makes BaGa_{2} suitable as a reflecting material. BaGa_{2} is also an efficient absorber of ultraviolet radiation. Furthermore, the refractive index is quite high in the infrared to visible range. All the energy dependent optical parameters show metallic features and are in complete accord with the underlying bulk electronic density of states calculations. Most of the results presented in this study are novel and should serve as useful reference for future study.
 Publication:

Results in Physics
 Pub Date:
 June 2022
 DOI:
 10.1016/j.rinp.2022.105507
 arXiv:
 arXiv:2201.00172
 Bibcode:
 2022ResPh..3705507N
 Keywords:

 Topological semimetal;
 Density functional theory;
 Elastic properties;
 Band structure;
 Optical properties;
 Thermophysical properties;
 Condensed Matter  Materials Science