Listar por autoría "99851ff9-2110-45e4-adc7-a75f4e00a7cb"
Mostrando ítems 1-9 de 9
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A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials
Ribeiro, Renan; Longo, Elson; Andres, Juan; de Lazaro, Sergio Ricardo Royal Society of Chemistry (2018)In order to achieve deep insight into the multiferroic behavior and electronic properties of intrinsic oxygen vacancies in ATiO3 (A = Mn, Fe, Ni), first-principles calculations based on hybrid density functional theory ... -
Combined 13C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
de Lazaro, Sergio Ricardo; Ramos Campos, Francinete; Rodrigues-Fo, Edson; Barison, Andersson; Daolio, Cristina; Ferreira, Antonio G.; Polo Ortiz, Victoriano; Longo, Elson; Andres, Juan Wiley (2008)Structural characterization by NMR spectroscopy and DFT calculations was performed for two dimeric naphtho-γ-pyrones, the polyketides Aurasperone A and Fonsecinone A. Experimental data (13C NMR chemical shifts and interatomic ... -
Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25
Teixeira, Mayara Mondego; Oliveira, Regiane; Carvalho de Oliveira, Marisa; Ribeiro, Renan; de Lazaro, Sergio Ricardo; Li, Maximo Siu; Chiquito, Adenilson J.; Gracia, Lourdes; Andres, Juan; Longo, Elson American Chemical Society (2018-11)In this paper, we present a combined experimental and theoretical study to disclose, for the first time, the structural, electronic, and optical properties of Ca10V6O25 crystals. The microwave-assisted hydrothermal (MAH) ... -
Connecting the surface structure, morphology and photocatalytic activity of Ag2O: An in depth and unified theoretical investigation
Ribeiro, Renan; Carvalho de Oliveira, Marisa; Bomio, Mauricio; de Lazaro, Sergio Ricardo; Andres, Juan; Longo, Elson Elsevier (2020-04-15)The surface morphology of the materials is known to have significant influence on the overall photocatalytic performance. Therefore, identifying the corresponding electronic structures associated with the surface redox ... -
Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+
Carvalho de Oliveira, Marisa; Ribeiro, Renan; Gracia, Lourdes; de Lazaro, Sergio Ricardo; Assis, Marcelo de; Oliva, Mónica; Rosa, Ieda; Do Carmo Gurgel, Maria Fernanda; Longo, Elson; Andres, Juan Royal Society of Chemistry (2018)In this study, we present a combined experimental and theoretical study of the geometry, electronic structure, morphology, and photoluminescence properties of CaZrO3:Eu3+ materials. The polymeric precursor method was ... -
First principle investigation of the exposed surfaces and morphology of β-ZnMoO4
Ribeiro, Renan; Carvalho de Oliveira, Marisa; Gama de Sousa, Alexsandro; Bomio, Mauricio; Motta, Fabiana Villela; Gracia, Lourdes; de Lazaro, Sergio Ricardo; Longo, Elson; Andres, Juan AIP Publishing (2019-12-17)Crystal shape is a critical determinant of the physical and chemical properties of crystalline materials; hence, it is the challenge of controlling the crystal morphology in a wide range of scientific and technological ... -
Magnetism and multiferroic properties at MnTiO3 surfaces: A DFT study
Ribeiro, Renan; Andres, Juan; Longo, Elson; de Lazaro, Sergio Ricardo Elsevier (2018-09-15)The present study illustrates how density functional theory calculations can rationalize the surface structure and magnetism for the low-index (1 1 0), (1 0 1), (1 0 0), (0 0 1), (1 1 1), and (0 1 2) surfaces of MnTiO3. A ... -
Theoretical approach for determining the relation between the morphology and surface magnetism of Co3O4
Ribeiro, Renan; de Lazaro, Sergio Ricardo; Gracia, Lourdes; Longo, Elson; Andres, Juan Elsevier (2017-11)Precisely controlling the different aspects of the morphology and magnetic properties of metal oxides are fundamental to materials design. A theoretical approach, based on the Wulff construction and magnetization density ... -
Unraveling the relationship between exposed surfaces and the photocatalytic activity of Ag3PO4: an in-depth theoretical investigation
Lipsky, Felipe; da Silveira Lacerda, Luis Henrique; de Lazaro, Sergio Ricardo; Longo, Elson; Andres, Juan; San-Miguel, Miguel A. Royal Society of Chemistry (2020)Over the years, the possibility of using solar radiation in photocatalysis or photodegradation processes hasattracted remarkable interest from scientists around the world. In such processes, due to its electronicproperties, ...