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In this work, we have studied the structural, elastic, mechanical,electronic, bonding, acoustic, thermal and optical properties of TaX (X = P,As) in detail via first-principles method using the density functional theory.A comprehensive study of elastic constants and moduli shows that both TaP andTaAs possesses low to medium level of elastic anisotropy (depending on themeasure), reasonably good machinability, mixed bonding characteristics withionic and covalent contributions, brittle nature and relatively high Vickershardness with a low Debye temperature and melting temperature. The minimumthermal conductivities and anisotropies of TaX (X = P, As) are calculated. Bondpopulation analysis supports the bonding nature as predicted by the elasticparameters. The bulk electronic band structure calculations reveal clearsemi-metallic features with signature Dirac cone-like dispersions near theFermi level. A pseudogap in the electronic energy density of states at theFermi level separating the bonding and the antibonding states indicatessignificant electronic stability of tetragonal TaX (X = P, As). Thereflectivity spectra show almost non-selective behavior over a wide range ofphoton energy encompassing visible to mid-ultraviolet regions. Highreflectivity over wide spectral range makes TaX suitable as reflecting coating.TaX (X = P, As) are very efficient absorber of ultraviolet radiation. Both thecompounds are moderately optically anisotropic owing to the anisotropic natureof the electronic band structure. The refractive indices are very high in theinfrared to visible range. All the energy dependent optical parameters showmetallic features and are in complete accord with the underlying bulkelectronic density of states calculations.

Structural, elastic, electronic, bonding, thermal, and optical  properties of topological Weyl semimetal TaX (X = P, As): Insights from  ab-initio calculations