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Abstracts
In this paper, we studied the relaxation of (001) surface of BaTiO_3 and SrTiO_3 slabs with two termination surfaces and with 3, 5, and 7 layers thickness for each cases, using density functional theory and generalized gradient approximation for exchange-correlation functional and pseudo potential method. We calculated the slab energy and the rate of expansion and contraction of the layers and compare them for different thicknesses. Band structure and density of states for these slabs and for BaTiO_3 and SrTiO_3 bulk were computed to find out the variation of band gap with respect to slab thickness. It is found that in comparison with bulk, in TiO_2 slabs of both materials gap size decreases while in SrO and BaO slabs it increases.
Discipline
Journal
Year
Volume
Issue
Pages
1616-1620
Physical description
Dates
published
2015-06
received
2014-07-10
Contributors
author
- Department of Physics, Faculty of Sciences, Mashhad Branch, Islamic Azad University, Mashhad, Iran
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv127n608kz