Sheripov, U.; Zhanabergenov, Zh.; Uteniyazov, A.; Ismailov, K.; Karazhanov, S.
(Functional Materials, 2012)
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 ...