Semi-empirical and ab initio calculations for crystals under pressure at fixed temperatures: the case of guanidinium perchlorate

Abstract

A simple semi-empirical approach is proposed to calculate structure and properties of crystals under pressure at fixed temperatures. The computed semi-empirical pressure dependencies for guanidinium perchlorate are in good agreement with available experimental data. Ab initio results within quasi-harmonic approximation for guanidinium perchlorate are also presented.