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Theoretical studies of BaZrO3 decorated with ZnS

Grant number: 14/04350-9
Support Opportunities:Scholarships abroad - Research Internship - Doctorate
Effective date (Start): July 15, 2014
Effective date (End): March 14, 2015
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Elson Longo da Silva
Grantee:Mateus Meneghetti Ferrer
Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
Research place: Universitat Jaume I, Spain  
Associated to the scholarship:12/14468-1 - Development and theoretical-experimental interpretation of BaZrO3@ZnS system, BP.DR


Systems composed by more than one material generate a higher complexity for their modeling due to the existing interactions between the interfaces of the different compounds. Previous results developed in São Carlos - UFSCar (FAPESP: 2012/14468-1), showed the interface between BZO and ZnS, even small amount of ZnS in BZO surface, cause considerable changes in the luminescent emission, given that the luminescent profiles differ significantly when the materials are separated. The modeling of this decorated system presents a certain difficulty due to the simulation not to involve just the study of the materials separately.The main objective of this internship abroad in Group of Theoretical and Computational Chemistry of the Universitat Jaume I is to learn how to use computational tools in order to better explain the optical properties of the system created by Barium Zirconate (BZO) decorated with Zinc Sulfide (ZnS). Therefore, it will be initially realized a study of the materials individually, in order to find a way to simulate the complete system and thus to explain the interaction that generates the modification in the luminescent profile. The theoretical simulations, which will be developed to these materials, involve the creation of optimized models that contain information of experimental samples, such as, lattice parameters, atomic positions and possible defects. From these optimized models, it can be made detailed studies, as for example, optical properties, excited states, morphology and crystal growth. (AU)

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Scientific publications (4)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
FERRER, M. M.; GOUVEIA, A. F.; GRACIA, L.; LONGO, E.; ANDRES, J.. A 3D platform for the morphology modulation of materials: first principles calculations on the thermodynamic stability and surface structure of metal oxides: Co3O4, alpha-Fe2O3, and In2O3. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, v. 24, n. 2, . (12/14468-1, 13/26671-9, 13/07296-2, 14/04350-9)
ANDRES, JUAN; GRACIA, LOURDES; GOUVEIA, AMANDA FERNANDES; FERRER, MATEUS MENEGHETTI; LONGO, ELSON. Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations. Nanotechnology, v. 26, n. 40, . (12/14468-1, 13/26671-9, 13/07296-2, 14/04350-9)
OLIVEIRA, MARISA C.; GRACIA, LOURDES; NOGUEIRA, ICAMIRA C.; GURGEL, MARIA FERNANDA C.; MERCURY, JOSE MANUEL R.; LONGO, ELSON; ANDRES, JUAN. On the morphology of BaMoO4 crystals: A theoretical and experimental approach. Crystal Research and Technology, v. 51, n. 10, p. 634-644, . (12/14468-1, 13/26671-9, 13/07296-2, 14/04350-9)
PEREIRA, WYLLAMANNEY DA SILVA; FERRER, MATEUS MENEGHETTI; BOTELHO, GLEICE; GRACIA, LOURDES; NOGUEIRA, ICAMIRA COSTA; PINATTI, IVO MATEUS; ROSA, IEDA LUCIA VIANA; LA PORTA, FELIPE DE ALMEIDA; ANDRES, JUAN; LONGO, ELSON. Effects of chemical substitution on the structural and optical properties of alpha-Ag2-2xNixWO4 (0 <= x <= 0.08) solid solutions. Physical Chemistry Chemical Physics, v. 18, n. 31, p. 21966-21975, . (08/57872-1, 13/23995-8, 13/07296-2, 12/14468-1, 15/11917-8, 14/04350-9)

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