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Bond covalency in perovskite oxynitrides ATaO2N (A = Ca, Sr, Ba) studied by 14N NMR spectroscopy

✍ Scribed by Young-Il Kim; Younkee Paik


Book ID
113914382
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
329 KB
Volume
14
Category
Article
ISSN
1293-2558

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First-principles and molecular-dynamics
✍ Holger Wolff; Richard Dronskowski 📂 Article 📅 2008 🏛 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