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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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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]
Total Authors: 7
[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
Total Affiliations: 4
Document type: Journal article
Source: Journal of Applied Physics; v. 114, n. 4 JUL 28 2013.
Web of Science Citations: 10

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)

FAPESP's process: 98/14324-0 - Multidisciplinary Center for Development of Ceramic Materials
Grantee:Elson Longo da Silva
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC