Pressure-induced physical properties of alkali metal chlorides Rb2NbCl6: A density functional theory study

Using density functional theory-based first-principles simulations, detailed physical properties of the tetragonal phase alkali metal halide Rb2NbCl6 under pressure were explored for first time. The structural, mechanical, and thermodynamic stability confirmed by Born requirements negative values formation energy. analysis Pugh’s Poisson’s ratios Cauchy’s reveals that is ductile pressures in consideration. As applied rises, elastic moduli show a rising trend, which indicates stiffens up. According to several anisotropy indices, compound noticeably anisotropic both ambient pressure. machinability index suggests material study highly machinable. Several mechanical features are analyzed according results constants adequately explained. Since melting temperature rises with pressure, more suitable high-temperature applications. computed total states (TDOS) at 0 GPa EF ∼5.07 states/eV/f.u., has negligible effect on value DOS. electronic provides significant support interpreting optical function. reflectivity absorption spectra shift higher energy regions. High-reflectivity suggest would be an excellent choice coatings lower solar heating. authors this expect fascinating findings investigation will give researchers engineers helpful foundation.