First principles calculations of structural phase transformation in CaTe at high pressure

First principles calculations of the total energy of CaTe as a function of unit cell volume have been carried out for the NaCl, MnP and CsCl structures on the basis of density functional theory (DFT). All these calculations are performed with the CRYSTAL06 program package. The sequence of high-pressure phases for CaTe transforms from NaCl phase to an intermediate state with a mixture of NaCl and MnP phases and then to the CsCl phase is obtained, which is in good agreement with the previous experimental results. Several structural properties (equilibrium lattice constant, bulk modulus, etc.) of NaCl structure have been calculated, which are also in agreement with the previous experimental results.