Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3
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Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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Title
Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3Author (s)
Date
2013Publisher
American Institute of Physics (AIP Publishing LLC)Bibliographic citation
MOREIRA, Mario L., et al. Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3. Journal of Applied Physics, 2013, 114.4: 043714.Type
info:eu-repo/semantics/articlePublisher version
http://scitation.aip.org/content/aip/journal/jap/114/4/10.1063/1.4816247Version
info:eu-repo/semantics/publishedVersionSubject
Abstract
First-principles calculations set the comprehension over performance of novel cathodoluminescence (CL) properties of BaZrO3 prepared through microwave-assisted hydrothermal. Ground (singlet, s*) and excited (singlet ... [+]
First-principles calculations set the comprehension over performance of novel cathodoluminescence (CL) properties of BaZrO3 prepared through microwave-assisted hydrothermal. Ground (singlet, s*) and excited (singlet s** and triplet t** ) electronic states were built from zirconium displacement of 0.2 Å in {001} direction. Each ground and excited states were characterized by the correlation of their corresponding geometry with electronic structures and Raman vibrational frequencies which were also identified experimentally. A kind of optical polarization switching was identified by the redistribution of 4dz2 and 4dxz (Zr) orbitals and 2pz O orbital. As a consequence, asymmetric bending and stretching modes theoretically obtained reveal a direct dependence with their polyhedral intracluster and/or extracluster ZrO6 distortions with electronic structure. Then, CL of the as-synthesized BaZrO3 can be interpreted as a result of stable triplet excited states, which are able to trap electrons, delaying the emission process due to spin multiplicity changes. [-]
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Journal of Applied Physics, 2013, 114, 4Rights
© 2013 American Institute of Physics (AIP Publishing LLC)
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