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Indirect-to-direct band gap transition of the ZrS2 monolayer by strain: first-principles calculations

✍ Scribed by Li, Yan; Kang, Jun; Li, Jingbo


Book ID
121461824
Publisher
The Royal Society of Chemistry
Year
2014
Tongue
English
Weight
721 KB
Volume
4
Category
Article
ISSN
2046-2069

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## Abstract Self‐consistent band structure and density of states calculations were performed for the pure alumina (corundum phase) and the aluminates α‐Al~2–__x__~ T__~x~__ O~3~ where T is a transition metal and stands for Sc, Y, La and Ac with __x__ = 0.5. In this study we have employed the full p