Room-temperature photoluminescence of BaTiO 3: Joint experimental and theoretical study
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2005-02-01
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Orhan, E. [UNESP]
Varela, J. A. [UNESP]
Zenatti, A.
Gurgel, M. F.C.
Pontes, F. M.
Leite, E. R.
Longo, E.
Pizani, P. S.
Beltràn, A.
Andrès, J.
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Strong photoluminescent emission has been measured at room temperature for noncrystalline BaTiO 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. ©2005 The American Physical Society.
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Physical Review B - Condensed Matter and Materials Physics, v. 71, n. 8, 2005.