Ab-Initio Calculations of Physical Properties of Alkali Chloride Xcl (X = K, Rb and Li) Under Pressure

Abstract

Structural properties, electronic band structure, real and imaginary parts of complex dielectric function of alkali chloride XCl (K, Rb and Li) compounds were investigated under various pressures using first principles calculations. Moreover, Gibbs free energies were also calculated at those pressures. Calculated results of the Gibbs free energy show that LiCl does not show any structural phase transition. However, structural phase transitions of KCl and RbCl occur from NaCl (B1) to CsCl (B2) at 4.5 and 1.7 GPa pressures, respectively. The electronic band gaps under pressure were also calculated. The calculated physical properties of these compounds are compared with the previous theoretical and experimental results and a good agreement was observed. (c) 2015 The Authors. Published by Elsevier B. V. This is an open access article under the CC BY-NC-ND license.