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

A. Schleife, F. Fuchs, J. Furthmüller, F. Bechstedt

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish (US)
Article number245212
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume73
Issue number24
DOIs
StatePublished - 2006
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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