Orhan, E.Varela, José Arana [UNESP]Zenatti, A.Gurgel, MFCPontes, F. M.Leite, E. R.Longo, Elson [UNESP]Pizani, P. S.Beltran, A.Andres, J.2014-05-202014-05-202005-02-01Physical Review B. College Pk: Amer Physical Soc, v. 71, n. 8, 7 p., 2005.1098-0121http://hdl.handle.net/11449/36544Strong photoluminescent emission has been measured at room temperature for noncrystalline BaT'O-3 (BT) perovskite powders. A joint experimental and theoretical study has been carried out to rationalize this phenomenon. From the experimental side, BT powder samples have been synthesized following a soft chemical processing, their crystal structure has been confirmed by x-ray data and the corresponding photoluminescence (PL) properties have been measured. Only the structurally disordered samples present PL at room temperature. From the theoretical side, first-principles quantum-mechanical techniques, based on density-functional theory at the B3LYP level, have been employed to study the electronic structure of crystalline (BT-c) and asymmetric (BT-a) models. Theoretical and experimental results are found to be consistent and their confrontation leads to an interpretation of the PL apparition at room temperature in the structurally disordered powders.7engArtigo10.1103/PhysRevB.71.085113WOS:000228065300029Acesso abertoWOS000228065300029.pdf