First-principles study of ground- and excited-state properties of MgO, ZnO, and CdO polymorphs

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A. Schleife, F. Fuchs, J. Furthmüller, and F. Bechstedt
Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743 Jena, Germany

Received 24 March 2006; revised 21 April 2006; published 21 June 2006

Anab initio pseudopotential method based on density functional theory, generalizedgradient corrections to exchange and correlation, and projector-augmented waves isused to investigate structural, energetical, electronic, and optical properties ofMgO, ZnO, and CdO in rocksalt, cesium chloride, zinc blende,and wurtzite structure. In the case of MgO we alsoexamine the nickel arsenide structure and a graphitic phase. Thestability of the ground-state phases rocksalt (MgO,CdO) and wurtzite (ZnO)against hydrostatic pressure and biaxial strain is studied. We alsopresent the band structures of all polymorphs as well asthe accompanying dielectric functions. We discuss the physical reasons forthe anomalous chemical trend of the ground-state geometry and thefundamental gap with the size of the group-II cation inthe oxide. The role of the shallow Zn3d and Cd4delectrons is critically examined.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.73.245212
DOI:	10.1103/PhysRevB.73.245212
PACS:	61.66.Fn; 71.20.Nr; 78.40.Fy 61.66.Fn Crystal structure of specific inorganic compounds 71.20.Nr Electronic structure of crystalline semiconductor compounds 78.40.Fy Visible and ultraviolet spectra of semiconductors YEAR: 2006
KEYWORDS:	magnesium compounds, zinc compounds, cadmium compounds, II-VI semiconductors, wide band gap semiconductors, polymorphism, ground states, excited states, ab initio calculations, pseudopotential methods, density functional theory, gradient methods, APW calculations, crystal structure, stress effects, band structure, dielectric function

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