title: Joint experimental and theoretical analysis of order-disorder effects in cubic BaZrO3 assembled nanoparticles under decaoctahedral shape.
abstract: Periodic first-principles calculations based on density functional theory at the B3LYP level has been carried out to investigate the photoluminescence (PL) emission of BaZrO(3) assembled nanoparticles at room temperature. The defect created in the nanocrystals and their resultant electronic features lead to a diversification of electronic recombination within the BaZrO(3) band gap. Its optical phenomena are discussed in the light of photoluminescence emission at the green-yellow region around 570 nm. The theoretical model for displaced atoms and/or angular changes leads to the breaking of the local symmetry, which is based on the refined structure provided by Rietveld methodology. For each situation a band structure, charge mapping, and density of states were built and analyzed. X-ray diffraction (XRD) patterns, UV-vis measurements, and field emission scanning electron microscopy (FE-SEM) images are essential for a full evaluation of the crystal structure and morphology.
authors.affiliation: Instituto de Química, LIEC, INCTMN, Universidade Estadual Paulista, Araraquara, São Paulo, Brazil. mlucio3001@gmail.com
authors.forename: Mário Lúcio
authors.initials: ML
authors.lastname: Moreira
authors.forename: Prescila Glaucia Cristianine
authors.initials: PG
authors.lastname: Buzolin
authors.forename: Valeria Moraes
authors.initials: VM
authors.lastname: Longo
authors.forename: Nelio Henrique
authors.initials: NH
authors.lastname: Nicoleti
authors.forename: Julio Ricardo
authors.initials: JR
authors.lastname: Sambrano
authors.forename: Maximu S
authors.initials: MS
authors.lastname: Li
authors.forename: José Arana
authors.initials: JA
authors.lastname: Varela
authors.forename: Elson
authors.initials: E
authors.lastname: Longo