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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3

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Autor(es):
Moreira, Mario L. [1, 2] ; Andres, Juan [3] ; Gracia, Lourdes [3] ; Beltran, Armando [3] ; Montoro, Luciano A. [4] ; Varela, Jose A. [2] ; Longo, Elson [2]
Número total de Autores: 7
Afiliação do(s) autor(es):
[1] Univ Fed Pelotas, Phys & Math Inst IFM, INCTMN, BR-96010900 Pelotas, RS - Brazil
[2] Univ Estadual Paulista, INCTMN, Dept Phys Chem, Inst Chem, BR-14800900 Araraquara, SP - Brazil
[3] Univ Jaume 1, Dept Quim Fis & Analit, E-12071 Castellon de La Plana - Spain
[4] LNLS, LME, Campinas, SP - Brazil
Número total de Afiliações: 4
Tipo de documento: Artigo Científico
Fonte: Journal of Applied Physics; v. 114, n. 4 JUL 28 2013.
Citações Web of Science: 10
Resumo

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 angstrom 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 4d(z)2 and 4d(xz) (Zr) orbitals and 2p(z) 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. (C) 2013 AIP Publishing LLC. (AU)

Processo FAPESP: 98/14324-0 - Multidisciplinary Center for Development of Ceramic Materials
Beneficiário:Elson Longo da Silva
Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs