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http://dspace.utpl.edu.ec/handle/123456789/19275| Title: | Hydrogen impurity in SrTiO3: Structure, electronic properties and migration |
| Authors: | Barreto, R. Stashans, A. Villamagua Conza, L. Procel, L. |
| Keywords: | srtio3 hartree fock method h dopant |
| Issue Date: | 1-Mar-2007 |
| Publisher: | Physica Scripta |
| Abstract: | 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. |
| URI: | http://dspace.utpl.edu.ec/handle/123456789/19275 |
| ISBN: | 318949 |
| Other Identifiers: | 10.1088/0031-8949/75/3/024 |
| Appears in Collections: | Artículos de revistas Científicas |
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