Structural and electronic properties of the pseudo-binary compounds image (image, S and Se) Original Research Article

We have investigated the structural and electronic properties of the PdX2PdX2 (X=PX=P, S and Se) compounds. The calculations are based on the all-electron full potential linearized augmented plane wave plus local orbitals (FP-LAPW+lo)(FP-LAPW+lo) method. We have used the local density approximation for the exchange and correlation potential. The structural properties are determined through total energy and interatomic forces minimization. The equilibrium lattice constants agree well with the measured ones and the value of the bulk modulus decreased in going form PdP2PdP2 to PdSe2PdSe2. The band structures and the densities of states are also presented and analyzed for these compounds.