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Structural properties of PbTiO 3 and PbZr x Ti 1− x O 3 : A quantum‐chemical study
Author(s) -
Stashans Arvids,
Zambrano Cesar,
Sanchez Alfredo,
Procel Luis Miguel
Publication year - 2001
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.10034
Subject(s) - quantum chemical , impurity , perovskite (structure) , relaxation (psychology) , crystal (programming language) , condensed matter physics , electronic structure , quantum , unit (ring theory) , chemistry , doping , atomic physics , materials science , physics , crystallography , quantum mechanics , molecule , mathematics , psychology , social psychology , computer science , programming language , mathematics education
Abstract We investigate the structural and electronic properties of pure and Zr‐doped PbTiO 3 crystals. The nature of atomic relaxation around the Zr impurity is studied through quantum‐chemical simulations based on the Hartree–Fock theory and a periodic large unit cell model adopted within the so‐called intermediate neglect of differential overlap approximation. The most stable defect configurations are predicted for different impurity concentrations. The results obtained are compared with those from other theoretical studies and a number of experimental measurements carried out on this technologically important perovskite‐type crystal. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001