Ab initio study of cubic PbSxSe1−x alloys

We investigated the structural and electronic properties of cubic PbSxSe1−x alloys, with S-concentrations varying from 0% up to 100%. The calculations are based on the total-energy calculations within the hybrid full-potential augmented plane-wave plus local orbitals (APW + lo) method. We have used the local density as well as the generalized gradient approximatios for the exchange and correlation potential. The ground state properties, equilibrium lattice constants, bulk moduli, charge densities and band structures for all S-concentrations are presented. The densities of electron states are also determined for both the binary and their related ternary alloys. A model structure of 32-atoms supercell is used.