Ab Initio Studies of the Structural, Electronic, and Optical Properties of K₂SiF₆Single Crystals at Ambient and Elevated Hydrostatic Pressure

The structural, electronic, optical and elastic properties of the potassium hexafluorosilicate (K 2 SiF 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 2 SiF 6 lattice on pressure is evaluated and discussed.