Computational studies for determining stable structure of RbCl by using Ab Initio Random Structure Searching

Abstract

This research deals with software development based on the Ab Initio Random Structure Searching technique in order to generate crystal structures of arbitrary compounds. By using this developed code, we randomized various crystal structures of 14 different simple compounds and found that 500 random crystal structures are large enough to cover the stable structure of these simple compounds. Moreover, we used this software to investigate the stable structure of RbCl at various pressures. Our results revealed that the crystal structure of RbCl is the faced centered cubic structure at the pressure less than 1.906 GPa. The RbCl changes its structure from the faced centered cubic to body centered cubic when the pressure is larger than 1.906 GPa. Based on our calculation, there is no further structural phase transition from the pressure of 1.906 GPa to 60 GPa. According to the calculated electronic density of states, we found that both body centered cubic and face centered cubic phases behave as insulator.