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. This journal is