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

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Moreira, Mário L. [UNESP]
Andrés, Juan
Gracia, Lourdes
Beltrán, Armando
Montoro, Luciano A.
Varela, José Arana [UNESP]
Longo, Elson [UNESP]

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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.



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

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Journal of Applied Physics, v. 114, n. 4, 2013.