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

S. H. Jang, Shigefusa Chichibu

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40 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number073503
JournalJournal of Applied Physics
Volume112
Issue number7
DOIs
Publication statusPublished - 2012 Oct 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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