Abstract
We calculate ab initio the electronic states, spontaneous polarization P, and Born dynamical charge of ZnO, using the local-density approximation (LDA), the Hartree-Fock (HF), and a model GW scheme. Upon going from HF to GW and to LDA, the d bands raise substantially in energy, the model GW providing the best overall agreement with experiment. By contrast, the three schemes give the concordant values P=-0.047 C/ and =±2.1, in agreement with available experimental data. While the value of suggests a rigid-ion-like behavior of ZnO, its band-by-band decomposition reveals anomalous contributions from O 2s, Zn 3d, and O 2p bands, indicating a substantial interaction between the corresponding occupied atomic orbitals.
- Received 11 September 1995
DOI:https://doi.org/10.1103/PhysRevB.52.R16977
©1995 American Physical Society