| Full text | |
| Author(s): |
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
|
| Affiliation: | [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 |
| 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 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 |