Publicação: Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3
Carregando...
Arquivos
Data
2013-07-28
Orientador
Coorientador
Pós-graduação
Curso de graduação
Título da Revista
ISSN da Revista
Título de Volume
Editor
Tipo
Artigo
Direito de acesso
Acesso aberto
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 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. © 2013 AIP Publishing LLC.
Descrição
Palavras-chave
Asymmetric bending, Excited electronic state, First-principles calculation, Microwave-assisted hydrothermal, Optical polarization switching, Quantum mechanical model, Spin multiplicity, Stretching modes, Calculations, Cathodoluminescence, Electronic states, Electronic structure, Excited states, Quantum theory, Zirconium, Barium compounds
Idioma
Inglês
Como citar
Journal of Applied Physics, v. 114, n. 4, 2013.
