First-principles calculations to investigate electronic, elastic, and optical properties of one dimensional electride Y5Si3
Y5Si3 is an air- and water- stable electride in which part of electrons are confined in one-dimensional channels composed of Y atoms. Y5Si3 has a promoting effect on ammonia synthesis at ambient pressure due to the unique properties of these electrons at interstitial cavities (anionic electrons). He...
| Auteurs principaux: | , , , , , , , |
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| Format: | Article |
| Langue: | English |
| Publié: |
Elsevier
2021-09-01
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| Collection: | Results in Physics |
| Sujets: | |
| Accès en ligne: | http://www.sciencedirect.com/science/article/pii/S2211379721007099 |