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Ta L3-edge XANES study of perovskite oxynitrides ATaO2N (A=Ca, Sr, Ba)

✍ Scribed by Paek, Seung-Min; Kim, Young-Il


Book ID
122155782
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
755 KB
Volume
587
Category
Article
ISSN
0925-8388

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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