Pressure induced phase transition of AlX (X=P, As) compounds under effect of temperature

Abstract

We have matured an effective interaction potential model to study the high pressure phase transition of III-V semiconductor compounds AlX (X=P, As), having B3 structure at room temperature. At phase transition pressure they transform Zinc blende (ZB) to rocksalt (NaCl) structure. Phase transition pressures are combined with a abrupt collapse in volume exhibit the incidence of first order phase transition. We have theoretically explored phase transition pressure (Pt), volume collapses including the temperature effect, and Bulk modulus by realistic interaction potential model (RIPM) which consist of the coulomb interaction, three body interaction, overlap repulsive interaction up to second neighbour ions and establish results well matched with existing experimental and other theoretical data. The addition of temperature effect in TBIP forms the present model appropriate for theoretical high-pressure studies. And pressure dependence of electronic Band structure and density of state (DOS) also computed by Density Functional Theory using Crystal .09 computer code.