| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1814222 | Physica B: Condensed Matter | 2008 | 5 Pages |
Abstract
The ground-state properties of ZnO in the rock-salt (B1), CsCl (B2), zinc-blende (B3), wurtzite (B4), cinnabar, cmcm, d-ββ-tin, NiAs, Immm, and Imm2 structures were investigated using an accurate first-principles total-energy calculations based on the full-potential augmented plane-wave plus local orbitals (APW+lo)(APW+lo) method. The local density approximation was used for the exchange and correlation energy density functional. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative as well as the structural phase stability were calculated and compared to the available experimental data and previous theoretical works.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Y. Azzaz, S. Kacimi, A. Zaoui, B. Bouhafs,