Electronic band structure and related properties of Rb2ZnCl4 crystals at different hydrostatic pressures

Electronic band structure, partial density of states, elastic coefficients and optical functions of Rb2ZnCl4 crystals have been calculated using the DFT-based method. The study has been undertaken in view of the different known crystalline phases of Rb2ZnCl4 and in view of the experimentally observed hydrostatic pressure induced amorphization of the crystal. Electronic structure of Rb2ZnCl4 in the range of valence band has been found to be close to that of K2ZnCl4 previously studied. Applying of the hydrostatic pressure in the range 0-50 GPa causes the extremum-like behavior of Mulliken charges of the constituent ions and electronic polarizability of Rb2ZnCl4, that is associated with amorphization of the crystal structure. (C) 2015 Elsevier B.V. All rights reserved.