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Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3
dc.contributor.author | Moreira, Mario Lucio | |
dc.contributor.author | Andres, Juan | |
dc.contributor.author | Gracia, Lourdes | |
dc.contributor.author | Beltran, Armando | |
dc.contributor.author | Montoro, Luciano A. | |
dc.contributor.author | Varela, José A. | |
dc.contributor.author | Longo, Elson | |
dc.date.accessioned | 2014-03-12T12:53:40Z | |
dc.date.available | 2014-03-12T12:53:40Z | |
dc.date.issued | 2013 | |
dc.identifier.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. | ca_CA |
dc.identifier.uri | http://hdl.handle.net/10234/86830 | |
dc.description.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 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. | ca_CA |
dc.format.extent | 10 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | American Institute of Physics (AIP Publishing LLC) | ca_CA |
dc.relation.isPartOf | Journal of Applied Physics, 2013, 114, 4 | ca_CA |
dc.rights | © 2013 American Institute of Physics (AIP Publishing LLC) | ca_CA |
dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | * |
dc.subject | Excited states | ca_CA |
dc.subject | Cathodoluminescence | ca_CA |
dc.subject | Crystal structure | ca_CA |
dc.subject | Band structure | ca_CA |
dc.subject | Materials properties | ca_CA |
dc.subject | Optical properties | ca_CA |
dc.subject | Visible spectra | ca_CA |
dc.subject | Barium | ca_CA |
dc.subject | Density functional theory | ca_CA |
dc.subject | Electrons | ca_CA |
dc.title | Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3 | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | http://dx.doi.org/10.1063/1.4816247 | |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | ca_CA |
dc.relation.publisherVersion | http://scitation.aip.org/content/aip/journal/jap/114/4/10.1063/1.4816247 | ca_CA |
dc.type.version | info:eu-repo/semantics/publishedVersion | ca_CA |
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