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An ab initio pseudopotential method based on density functional theory,generalized gradient corrections to exchange and correlation, andprojector-augmented waves is used to investigate structural, energetical,electronic and optical properties of MgO, ZnO, and CdO in rocksalt, cesiumchloride, zinc blende, and wurtzite structure. In the case of MgO we alsoexamine the nickel arsenide structure and a graphitic phase. The stability ofthe ground-state phases rocksalt (MgO, CdO) and wurtzite (ZnO) againsthydrostatic pressure and biaxial strain is studied. We also present the bandstructures of all polymorphs as well as the accompanying dielectric functions.We discuss the physical reasons for the anomalous chemical trend of theground-state geometry and the fundamental gap with the size of the group-IIcation in the oxide. The role of the shallow Zn3d and Cd4d electrons iscritically examined.Comment: 13 pages, 9 figure

physical review. b, condensed matter and materials physics

First-principles study of ground- and excited-state properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>MgO</mml:mi></mml:mrow></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>ZnO</mml:mi></mml:mrow></mml:math>, and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>CdO</mml:mi></mml:mrow></mml:math>polymorphs

First-principles study of ground- and excited-state properties ofMgO,ZnO, andCdOpolymorphs