Prediction of high-pressure NaCl-phase of AlP,AlAs and AlSb compounds

The phase transition of AlP, AlAs and AlSb under pressure is studied from the electronic theory of solids by using our presented binding force, which includes mainly covalent interactions in the pseudo-potential formalism and partially ionic interactions. The partially ionic forces bring the essential contributions to the high-pressure phase of AlP, AlAs and AlSb, and stabilize the NaCl-type structure for the high-pressure phase of these compounds, although not reported experimentally. Then, numerical results for the transition pressure, the volume discontinuity, the transition heat and the lattice parameter in NaCl-type lattice of AlP, AlAs and AlSb are predicted theoretically.