First-principles and molecular-dynamics
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Holger Wolff; Richard Dronskowski
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Article
📅
2008
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John Wiley and Sons
🌐
English
⚖ 542 KB
## 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