Defect energetics in ZnO: A hybrid Hartree-Fock density functional study
β Scribed by Oba, Fumiyasu; Togo, Atsushi; Tanaka, Isao; Paier, Joachim; Kresse, Georg
- Book ID
- 119973815
- Publisher
- The American Physical Society
- Year
- 2008
- Tongue
- English
- Weight
- 517 KB
- Volume
- 77
- Category
- Article
- ISSN
- 1098-0121
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π SIMILAR VOLUMES
Kinetic and thermodynamic parameters for the Diels-Alder reactions of butadiene with ethylene, formaldehyde and thioformaldehyde have been computed by a density functional method (B3LYP) which incorporates gradient corrections and some Hartree-Fock exchange. Post Hartree-Fock computations have also
The present study examines the feasibility of combining the correlation-consistent basis sets developed by Dunning and coworkers with the hybrid HartreeαFockrdensity functional method B3LYP. Furthermore, Ε½ . extrapolation to the complete basis set CBS limit minimizes errors due to the presence of an