Protons in perovskite nitrides and oxide nitrides: A first principles study of ThTaN3 and SrTaO2N
✍ Scribed by Jonathan M. Polfus; Reidar Haugsrud
- Book ID
- 119373324
- Publisher
- Elsevier Science
- Year
- 2012
- Tongue
- English
- Weight
- 317 KB
- Volume
- 152
- Category
- Article
- ISSN
- 0038-1098
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📜 SIMILAR VOLUMES
Density functional calculations with periodic boundary conditions of the structure of ScN, TiN and VN(0 0 1) surfaces are reported. Using slabs of different thickness to model the surface, the rippling relaxation of outermost layer is estimated to be 0.011, 0.178 and 0.256 A A, respectively. Calcula
## Abstract A series of perovskite‐type phases of alkaline‐earth‐based tantalum and niobium oxynitrides has been studied using both first‐principles electronic‐structure calculations and molecular‐dynamics simulations, in particular by investigating different structural arrangements and anion distr