Ab initio calculations were carried out to predict lattice constants, elastic stiffness constants, spontaneous polarization, piezoelectric constants, and band structure of virtually wurtzite (wz)-MgO. The ground-state properties for both wz-ZnO and wz-MgO were computed using the pseudopotential-planewave method in conjunction with the local density approximation adding the Hubbard parameter to density functional theory. From the results of fitting to reliable in-plane and out-of-plane lattice constants for strain-free and perfectly pseudomorphic wz-Mg xZn 1-x O alloys, the elastic stiffness constant C 33 of the alloy system is revealed to deviate from Vegards law. The validity of other calculated results for virtually wz-MgO is discussed based on the physical meaning and accuracy, making a comparison with the results shown in previous reports.
ASJC Scopus subject areas
- Physics and Astronomy(all)