High-pressure structural phase transition of BSb

Abstract

Using an ab initio pseudopotential approach and the local-density approximation for the exchange-correlation potential, we have predicted the structural phase transformation of BSb using two different ways: first, by calculating the equation of states of zincblende (ZB) and rocksalt (RS) structures of BSb; secondly, by using a new approach based on the behavior of the bonding character under pressure. The two values found from the two different methods are in agreement and give a good estimate for the value of the high-pressure structural phase transition of BSb.