H-doped PbTiO3: Structure and electronic properties
The geometry and electronic properties of the interstitial H atom in the tetragonal PbTiO3 crystal have been studied using an advanced quantum chemical computer code developed for the modeling of crystals. The inserted H atom was found to bind to one of the O atoms and to form the hydroxyl, O - H gr...
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| Formato: | article |
| Publicado em: |
2006
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| Acesso em linha: | http://dspace.utpl.edu.ec/handle/123456789/19291 |
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