2006/04/30 by André Schleife, A. Schleife, F. Fuchs +2 · 2 citations
Materials Science · Physics and Astronomy · #Electronic and Structural Properties of Oxides #Ga2O3 and related materials #ZnO doping and properties #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.73.245212
published as Phys. Rev. B 73, 245212 (2006) · 13 pages, 9 figures
openalex publication_date 2006/06/21 · arxiv created 2006/07/06 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/04
An 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.