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Structural, elastic, and polarization parameters and band structures of wurtzite ZnO and MgO

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2 Author(s)
Jang, S.-H. ; Optoelectronics Laboratory, Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba, Sendai 980-8577, Japan ; Chichibu, S.F.

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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-MgxZn1-xO alloys, the elastic stiffness constant C33 of the alloy system is revealed to deviate from Vegard's 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.

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Journal of Applied Physics  (Volume:112 ,  Issue: 7 )