H‐doped PbTiO3: Structure and electronic properties |
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| Authors: | Arvids Stashans Richard Rivera |
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| Affiliation: | 1. Grupo de Física de Cristales, Escuela de Electrónica y Telecomunicaciones, Universidad Técnica Particular de Loja, 11‐01‐608 Loja, EcuadorGrupo de Física de Cristales, Escuela de Electrónica y Telecomunicaciones, Universidad Técnica Particular de Loja, 11‐01‐608 Loja, Ecuador;2. Grupo de Física de Cristales, Escuela de Electrónica y Telecomunicaciones, Universidad Técnica Particular de Loja, 11‐01‐608 Loja, Ecuador |
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| Abstract: | 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 group, with the inter‐atomic distance equal to 0.93 Å and 1.00 Å for the hydroxyls containing O atom in the dimerized and nondimerized Ti? O? Ti chains, respectively. Atomic displacements in the vicinity of O? H complex are calculated and analyzed in relation to the H‐produced changes upon the atomic charges in defective region. The role of H impurity on the ferroelectric polarization in the tetragonal PbTiO3 is discussed in terms of the results obtained in our research and those presented in the other studies on this subject. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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| Keywords: | PbTiO3 H‐doping structural and electronic properties ferroelectric polarization Hartree– Fock method |
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