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Elastic, electronic and optical properties of baddeleyite TiO2 by first-principles

Baddeleyite TiO2 is one of the most important phases of titanium dioxide, from technological and industrial point of view. We have carried out theoretical investigation by using plane wave ultrasoft pseudopotential methods based on density functional theory. The Electronic band structure, elastic co...

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Bibliographic Details
Main Authors:	Mahmood, Tariq, Cao, Chiuanbao, Ahmad Zafar, Abrar, Hussain, Talab, Ahmed, Maqsood, Saeed, Mohammad Alam, Usman, Zahid, Khan, Waheed S.
Format:	Article
Published:	Elsevier Ltd. 2014
Subjects:	Q Science
Online Access:	http://eprints.utm.my/id/eprint/52633/ http://dx.doi.org/10.1016/j.mssp.2014.09.001
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