Structural and Electronic Properties of SrS,SrSe, and SrTe Under Pressure

The electronic band structure and the total energy of SrX (X=S, Se, Te) in NaCl-type and CsCl-type structures were studied using the tight binding linear muffin-tin orbital method. The calculated ground state properties such as lattice constant and bulk modulus are in agreement with the experimental values. The transition pressures and volumes also agree well with the experimental results. The energy gap at ambient conditions were calculated. The metallization pressures and volumes have also been estimated.