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http://dspace.utpl.edu.ec/handle/123456789/19213| Title: | A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals |
| Authors: | Stashans, A. Serrano, S. Medina, P. |
| Keywords: | Electronic structure |
| Issue Date: | 31-May-2006 |
| Publisher: | Physica B: Condensed Matter |
| Abstract: | Investigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO3 crystals is done by means of quantum-chemical simulations. Displacements of defect-surrounding atoms, electronic and optical properties, lattice relaxation energies and some new effects due to the defects presence are reported and analyzed. A comparison with similar studies is made and conclusions are drawn on the basis of the obtained results. © 2006 Elsevier B.V. All rights reserved. |
| URI: | http://dspace.utpl.edu.ec/handle/123456789/19213 |
| ISBN: | 9214526 |
| Other Identifiers: | 10.1016/j.physb.2005.12.257 |
| Appears in Collections: | Artículos de revistas Científicas |
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