Physics – Condensed Matter – Materials Science
Scientific paper
2006-04-20
Phys. Rev. B 73, 245212 (2006)
Physics
Condensed Matter
Materials Science
13 pages, 9 figures
Scientific paper
10.1103/PhysRevB.73.245212
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.
Bechstedt Friedhelm
Fuchs Florian
Furthmüller Jürgen
Schleife André
No associations
LandOfFree
First-principles studies of ground- and excited-state properties of MgO, ZnO, and CdO polymorphs does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with First-principles studies of ground- and excited-state properties of MgO, ZnO, and CdO polymorphs, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles studies of ground- and excited-state properties of MgO, ZnO, and CdO polymorphs will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-67417