Stability and electronic properties of ZnxCd1−xO alloys

The structural and electronic properties of ZnxCd1-xO alloys, with Zn concentrations varying from 0 to 100% were investigated. The calculations were based on the total energy calculations within the hybrid full potential augmented plane-wave plus local orbitals (APW+lo) method. The local density approximation for the exchange and correlation potential was used. The relative stability of several configurations of ZnxCd1-xO in the rocksalt (B1) structure (the ground state configuration of CdO compound), or wurtzite (B4) structure (the ground state configuration of ZnO compound) was studied. The ground state properties, equilibrium lattice constants, bulk moduli, cohesive energies, and band structures for all Zn concentrations are presented. The densities of electron states were also determined for both the binary and their related ternary alloys. For Zn concentrations < x = 0.625, the favoured structure was a NaCl phase, while for Zn concentration x = 0.625 or higher, the favoured structure was a wurtzite phase. A model structure of a 16-atom supercell was used.