Ab-Initio Study of the Structural Phase Transition of SrSe and SrTe Under Pressure

摘要

The cohesive properties and the behavior under pressure of SrSe and SrTe have been investigated by an ab initio method that allows the direct determination of the electron density and the total energy of a system in the framework of the density-functional theory.A good agreement with the experiment has been found for all the properties considered:lattice parameters,bulk moduli,equations of state,transition pressure from the Bl to the B2 phase,and related quantities.The results are of special interest for the high-pressure phase:as the experimental values of B and of dB/dp are affected by large uncertainties,the calculated values are probably a better evaluation of them.