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H‐doped PbTiO 3 : Structure and electronic properties
Author(s) -
Stashans Arvids,
Rivera Richard
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21273
Subject(s) - tetragonal crystal system , atom (system on chip) , doping , ferroelectricity , impurity , chemistry , crystallography , quantum chemical , crystal structure , electronic structure , polarization (electrochemistry) , condensed matter physics , atomic physics , materials science , computational chemistry , physics , molecule , dielectric , optoelectronics , organic chemistry , computer science , embedded system
Abstract The geometry and electronic properties of the interstitial H atom in the tetragonal PbTiO 3 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, OH 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 TiOTi chains, respectively. Atomic displacements in the vicinity of OH 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 PbTiO 3 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