Journal
JOURNAL OF APPLIED PHYSICS
Volume 112, Issue 7, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4757023
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Funding
- MEXT, Japan [22246037]
- Grants-in-Aid for Scientific Research [22246037] Funding Source: KAKEN
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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 C-33 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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4757023]
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