Hydrogen impurity in SrTiO3: Structure, electronic properties and migration
The present paper reports a computational investigation of the geometry and electronic structure as well as the migration of a hydrogen impurity in the cubic SrTiO3 crystal. The study is done using an approach based on the Hartree-Fock theory and developed for periodic systems. It is found that the...
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| Altres autors: | , , |
| Format: | article |
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2006
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| Accés en línia: | http://dspace.utpl.edu.ec/handle/123456789/19275 |
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Afegir etiqueta | Sumari: | The present paper reports a computational investigation of the geometry and electronic structure as well as the migration of a hydrogen impurity in the cubic SrTiO3 crystal. The study is done using an approach based on the Hartree-Fock theory and developed for periodic systems. It is found that the H impurity forms the so-called OH group at the equilibrium. Analysis of electron density within the defective region implies the enhancement in covalent chemical bonding. A possible defect migration has been also investigated. © 2007 The Royal Swedish Academy of Sciences. |
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