Structural properties and temperature dependence of phase transition point of zinc blende clusters: BN, BP, AlN, and AlP

Abstract

Ab initio calculation with restricted Hartree-Fock method (RHF) for eight-atom zinc blende lattices (BN, BP, AlN, and AlP) has been used to study the structural properties and the behavior of the phase transition with increasing pressure and   temperature. A simple empirical equation is suggested to illustrate this behavior, and also a new parameter, the variation rate (?), is used to simplify the results. It is found that this rate decreases with temperature. The prominent drawback of this paper is the lack of experimental data for comparison.

Keywords: Structural properties, temperature, phase transition, III-V materials.