Contribution of structural order-disorder to the room-temperature photoluminescence of lead zirconate titanate powders

Intense and broad visible photoluminescent (PL) band was observed at room temperature in structurally disordered PbZr0.53Ti0.47O3 powders. The lead zirconate titanate PbZr0.53Ti0.47O3 powders prepared by the polymeric precursor method and heat treated at different temperatures were structurally characterized at long range by means of X-ray diffraction. The PL was measured at room temperature samples heat treated at different temperatures. Experimental measurements and quantum-mechanical calculations showed that the high structural order and the high structural disorder in PbZr0.53Ti0.47O3 lattice are not favorable to the intense PL emission. Only samples containing simultaneous structural order and disorder in their lattice present the intense visible PL emission at room temperature. (C) 2007 Published by Elsevier B.V.

The role of structural order-disorder for visible intense photoluminescence in the BaZr0.5Ti0.5O3 thin films

The nature of the intense visible room temperature photoluminescence of BaZr0.5Ti0.5O3 non-crystalline thin films is discussed in the light of experimental results and theoretical calculations. The photoluminescence measurements reveal that the emission intensity changes with the degree of disorder in the BaZr0.5Ti0.5O3 lattice. First principles quantum mechanical techniques, based on density functional theory at B3LYP level, have been employed to study the electronic structure of a crystalline model and of structurally disordered models in order to detect the influence of disorder on the electronic structure. An analysis of the electronic charge distribution reveals local polarization in the disordered structures. The relevance of the present theoretical and experimental results on the photoluminescence behavior of BZT is discussed. (C) 2005 Elsevier B.V. All rights reserved.

Order-disorder transformation in the Ni-4.49 at.% Al alloy

The order-disorder transformation in the Ni-4.49 at.% Al alloy was studied using electrical resistivity measurements, microhardness measurements, differential scanning calorimetry (DSC) and transmission electron microscopy (TEM). The results confirmed the ordering behavior expected for Ni-Al dilute alloys and the suggested relation between resistivity changes and microhardness changes with antiferromagnetic spin ordering. The higher value obtained for the activation energy of vacancy migration was associated with a decrease in the Al concentration gradient near solute-depleted regions. (c) 2005 Elsevier B.V. All rights reserved.

Joint Experimental and Theoretical Analysis of Order Disorder Effects in Cubic BaZrO3 Assembled Nanoparticles under Decaoctahedral Shape

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Social disability of Brazilian mood disorder patients

Mood disorders cause many social problems, often involving family relationships. Few studies are available in the literature comparing patients with bipolar, unipolar, dysthymic, and double depressive disorders concerning these aspects. In the present study, demographic and disease data were collected using a specifically prepared questionnaire. Social adjustment was assessed using the Disability Adjustment Scale and family relationships were evaluated using the Global Assessment of Relational Functioning Scale. One hundred patients under treatment for at least 6 months were evaluated at the Psychiatric Outpatient Clinic of the Botucatu School of Medicine, UNESP. Most patients were women (82%) more than 50 (49%) years old with at least two years of follow-up, with little schooling (62% had less than 4 years), and of low socioeconomic level. Logistic regression analysis showed that a diagnosis of unipolar disorder (P = 0.003, OR = 0.075, CI = 0.014-0.403) and dysthymia (P = 0.001, OR = 0.040, CI = 0.006-0.275) as well as family relationships (P = 0.002, OR = 0.953, CI = 0914-0.992) played a significant role in social adjustment. Unipolar and dysthymic patients presented better social adjustment than bipolar and double depressive patients (P < 0.001), results that were not due to social class. These patients, treated at a teaching hospital, may represent the severest mood disorder cases. Evaluations were made knowing the diagnosis of the patients, which might also have influenced some of the results. Social disabilities among mood disorder patients are very frequent and intensive.

Optical studies of the correlation between interface disorder and the photoluminescence line shape in GaAs/InGaP quantum wells

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Relation between photoluminescence emission and local order-disorder in the CaTiO3 lattice modifier

In this letter, the authors propose that photoluminescence emission in CaTiO3 is affected not only by disorder in the lattice former but also by structural disorder in the lattice modifier. Structural disorder was evaluated by Ti, Ca K-edge x-ray absorption near-edge structure experiments and by photoluminescence emission. The preedge feature of the Ca K edge was related to the intensity of photoluminescence emission. The results of the preedge feature of the Ca K-edge x-ray absorption near-edge structure confirm the presence of different Ca coordination numbers, namely, Ca-O-11 and Ca-O-12. (c) 2007 American Institute of Physics.

Er3+ as marker for order-disorder determination in the PbTiO3 system

Er3+ ions were added to the PbTiO3 network using the polymeric precursor method to characterize the order-disorder transformation found in this material by means of experimental and theoretical approach. The disordered and ordered material structures were studied by photoluminescence measurements, X-ray diffraction (XRD) and U-V-visible spectroscopy. The Er3+ ions served as a marker to identify the structural short-range order beginning in the PbTiO3 matrix. From photoluminescence results it was concluded that disordered PbTiO3 powders have a certain short range order in the network that are undetected by XRD measurements. The electronic structures were calculated by the ab initio periodic method in DFT level with the non-local B3LYP hybrid approximation for the Ti atom site interpretation using density of states (DOS) results. This analysis enabled understanding that Ti atom sphere coordination can create possible states for radioactive return and trap of electron-holes pair. (c) 2007 Elsevier B.V. All rights reserved.

Correlation among order-disorder, electronic levels, and photoluminescence in amorphous CT : Sm

Ca0.95Sm0.05TiO3 (CT:Sm) powder was prepared by the polymeric precursor method (PPM). Order-disorder at short and long range has been investigated by means of Raman spectroscopy, X-ray diffraction (XRD), and photoluminescence emission (PL) experimental techniques. The broad PL band and the Sm emission spectrum measured at room temperature indicate the increase of structural order with annealing temperature. The measured PL emission reveals that the PL intensity changes with the degree of disorder in the CT: Sm. The electronic structures were performed by the ab initio periodic method in the DFT level with the hybrid nonlocal B3LYP approximation. Theoretical results are analyzed in terms of DOS, charge densities, and Mulliken charges. Localized levels into the band gap of the CT: Sm material favor the creation of the electron-hole pair, supporting the observed room-temperature PL phenomenon.

Conditions giving rise to intense visible room temperature photoluminescence in SrWO4 thin films: the role of disorder

The nature of intense visible photoluminescence at room temperature of SrWO4 (SWO) non-crystalline thin films is discussed in the light of experimental results and theoretical calculations. The SWO thin films were synthesized by the polymeric precursors method. Their structural properties have been obtained by X-ray diffraction data and the corresponding photoluminescence (PL) spectra have been measured. The UV-vis optical spectra measurements suggest the creation of localized states in the disordered structure. The photoluminescence measurements reveal that the PL changes with the degree of disorder in the SWO thin film. To understand the origin of visible PL at room temperature in disordered SWO, we performed quantum-mechanical calculations on crystalline and disordered SWO periodic models. Their electronic structures are analyzed in terms of DOS, hand dispersion and charge densities. We used DFT method with the hybrid non-local B3LYP approximation. The polarization induced by the symmetry break and the existence of localized levels favors the creation of trapped holes and electrons, giving origin to the room temperature photoluminescence phenomenon in the SWO thin films. (c) 2004 Elsevier B.V. All rights reserved.

Theoretical and experimental study of the relation between photoluminescence and structural disorder in barium and strontium titanate thin films

Thin films of barium and strontium titanate (BST), synthesized by the polymeric precursor solution and spin coated on [Pt (140nm)/Ti (10 nM)/SiO2(1000 nm)/Si] substrates were found to be photoluminescent at room temperature when heat treated below 973 K, i.e. before their crystallization. First principles quantum mechanical techniques, based on density functional theory (DFT) were employed to study the electronic structure of two periodic models: one is standing for the crystalline BST thin film and the other one for the structurally disordered thin film. The aim is to compare the photoluminescence (PL) spectra of the crystalline and disordered thin films with their UV-vis spectra and with their computed electronic structures. The calculations show that new localized states are created inside the band gap of the crystalline model, as predicted by the UV-vis spectra. The study of the charge repartition in the structure before and after deformation of the periodic model shows that a charge gradient appears among the titanate clusters. This charge gradient, together with the new localized levels, gives favorable conditions for the trapping of holes and electrons in the structure, and thus to a radiative recombination process. Our models are not only consistent with the experimental data, they also allow to explain the relations between structural disorder and photoluminescence at room temperature. (c) 2005 Elsevier Ltd. All rights reserved.