Stability and electronic properties of ZnxCd1-xO alloys

作者：Zaoui A^*; Zaoui M; Kadmi S; Boukortt A; Bouhafs B

来源：Materials Chemistry and Physics, 2010, 120(1): 98-103.

DOI：10.1016/j.matchemphys.2009.10.027

• Density functional theory
• Local density approximation
• Electronic structure
• Alloys

We investigated the structural and electronic properties of ZnxCd1-xO alloys, with Zn 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 approximation for the exchange and correlation potential. In particular we have studied the relative stability of several configurations of ZnxCd1-xO in rocksalt (B1) structure (the ground state configuration of CdO compound), or wurtzite (B4) structure (the ground state configuration of ZnO compound). 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 are also determined for both the binary and their related ternary alloys. It is found that for Zn concentration lower than that of x = 0.625, the favored structure is a NaCl phase, while for Zn concentration x >= 0.625; the favored structure is a wurtzite phase. A model structure of 16-atom supercell is used.

• 出版日期2010-3-15