Ab initio studies of the structural, electronic, and optical properties of K ₂SiF ₆ single crystals at ambient and elevated hydrostatic pressure

The structural, electronic, optical and elastic properties of the potassium hexafluorosilicate (K ₂SiF ₆) lattice have been evaluated by the Density Functional Theory (DFT)-based ab initio calculating techniques. The first estimations of the bandgap, elastic constants, and Debye temperature are reported. Further, the dependence of these properties of the K ₂SiF ₆ lattice on pressure is evaluated and discussed.