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

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dc.creatorSchleife, A.
dc.creatorFuchs, F.
dc.creatorFurthmüller, J.
dc.creatorBechstedt, F.
dc.date2006-04-20
dc.date2006-07-06
dc.date.accessioned2026-07-07T07:05:38Z
dc.date.available2026-07-07T07:05:38Z
dc.descriptionAn ab initio pseudopotential method based on density functional theory, generalized gradient corrections to exchange and correlation, and projector-augmented waves is used to investigate structural, energetical, electronic and optical properties of MgO, ZnO, and CdO in rocksalt, cesium chloride, zinc blende, and wurtzite structure. In the case of MgO we also examine the nickel arsenide structure and a graphitic phase. The stability of the ground-state phases rocksalt (MgO, CdO) and wurtzite (ZnO) against hydrostatic pressure and biaxial strain is studied. We also present the band structures of all polymorphs as well as the accompanying dielectric functions. We discuss the physical reasons for the anomalous chemical trend of the ground-state geometry and the fundamental gap with the size of the group-II cation in the oxide. The role of the shallow Zn3d and Cd4d electrons is critically examined.
dc.description13 pages, 9 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0604480
dc.identifierhttp://arxiv.org/abs/cond-mat/0604480
dc.identifierPhys. Rev. B 73, 245212 (2006)
dc.identifierdoi:10.1103/PhysRevB.73.245212
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/109733
dc.subjectMaterials Science
dc.titleFirst-principles studies of ground- and excited-state properties of MgO, ZnO, and CdO polymorphs
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