A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals
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...
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| Format: | article |
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2006
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| Online adgang: | http://dspace.utpl.edu.ec/handle/123456789/19213 |
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Tilføj Tag | Summary: | 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. |
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