Ab Initio Studies of the Structural, Electronic, and Optical Properties of K2SiF6 Single Crystals at Ambient and Elevated Hydrostatic Pressure

The structural, electronic, optical and elastic properties of the potassium hexafluorosilicate (K2SiF6) 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 K2SiF6 lattice on pressure is evaluated and discussed. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.071206jes] All rights reserved.