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A DFT study of the perovskite and hexagonal phases of BaTiO3 Colson, T, Spencer, M and Yarovsky, I 2005, 'A DFT study of the perovskite and hexagonal phases of BaTiO3', Computational Materials Science, vol. 34, no. 2, pp. 157-165. Document type: Journal Article Collection: Journal Articles Title A DFT study of the perovskite and hexagonal phases of BaTiO3 Author(s) Colson, T Spencer, M Yarovsky, I Year 2005 Journal name Computational Materials Science Volume number 34 Issue number 2 Start page 157 End page 165 Total pages 8 Publisher Elsevier Abstract A geometry optimisation of the perovskite and hexagonal phases of BaTiO3 has been conducted using Density Functional Theory (DFT) within the Local Density Approximation (LDA) and Generalised Gradient Approximation (GGA) schemes. The LDA was found to give lattice parameters closer to experiment than the GGA. A study of oxygen vacancies in the hexagonal phase has been performed and the results suggest an O(1) type (face sharing) vacancy is more stable than an O(2) type (corner sharing) vacancy in the octahedral structure. In addition, the effect of different Ru doping concentrations on the structure and stability of the hexagonal phase has been investigated. Subject Condensed Matter Physics not elsewhere classified Keyword(s) BaTiO3 density functional theory geometry optimisation hexagonal phase oxygen vacancy ruthenium doped DOI - identifier 10.1016/j.commatsci.2004.12.065 Copyright notice Copyright © 2005 Elsevier B.V. All rights reserved. ISSN 0927-0256 Related Links Link Description http://dx.doi.org/10.1016/j.commatsci.2004.12.065 Link to Published Version   Versions Version Filter Type Fri, 27 Feb 2009, 13:21:57 EST Thu, 02 Apr 2009, 13:34:49 EST Thu, 02 Apr 2009, 13:35:33 EST Thu, 06 Sep 2012, 11:55:48 EST Mon, 17 Sep 2012, 10:08:07 EST Mon, 17 Sep 2012, 12:02:19 EST Tue, 17 Jun 2014, 02:08:22 EST Filtered Full Citation counts:   Cited 31 times in Thomson Reuters Web of Science Article | Citations Cited 36 times in Scopus Article | Citations Altmetric details: Access Statistics: 522 Abstract Views  -  Detailed Statistics Created: Wed, 18 Feb 2009, 09:53:18 EST by Catalyst Administrator