Ti-derived intermediate band in MgH₂

• Published in: Functional Materials
• Date: 2012
• Main Authors: Sheripov, U., Zhanabergenov, Zh., Uteniyazov, A., Ismailov, K., Karazhanov, S.
• Format: Article
• Language: English
• Published: НТК «Інститут монокристалів» НАН України 2012
• Subjects: Modeling and simulation
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/135364
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Ti-derived intermediate band in MgH₂ / U. Sheripov, Zh. Zhanabergenov, A. Uteniyazov, K. Ismailov, S. Karazhanov // Functional Materials. — 2012. — Т. 19, № 4. — С. 520-524. — Бібліогр.: 18 назв. — англ.

This article deals with a study of electronic structure of Ti-doped MgH₂ by the first-principles calculations. We show that Ti impurity substituting Mg (TiMmg) forms an intermediate band in the band gap of MgH₂, which is partially filled with electrons. However, the intermediate bands are well local...