Premium
BaZrO 3 photoluminescence property: An ab initio analysis of structural deformation and symmetry changes
Author(s) -
Gurgel Maria F. C.,
Moreira Mário L.,
Paris Elaine C.,
Espinosa José W. M.,
Pizani Paulo S.,
Varela José A.,
Longo Elson
Publication year - 2010
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.22450
Subject(s) - photoluminescence , ab initio , symmetry (geometry) , deformation (meteorology) , condensed matter physics , quantum , materials science , ab initio quantum chemistry methods , zirconate , barium , molecular physics , chemistry , physics , molecule , quantum mechanics , geometry , composite material , mathematics , ceramic , optoelectronics , metallurgy , titanate
This article reports a theoretical study based on experimental results for barium zirconate, BaZrO 3 (BZ) thin films, using periodic mechanic quantum calculations to analyze the symmetry change in a structural order‐disorder simulation. Four periodic models were simulated using CRYSTAL98 code to represent the ordered and disordered BZ structures. The results were analyzed in terms of the energy level diagrams and atomic orbital distributions to explain and understand the BZ photoluminescence properties (PL) at room temperature for the disordered structure based on structural deformation and symmetry changes. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2011