Listar por autoría "f5987039-42a1-4278-a992-4a9ffd469aee"
Mostrando ítems 1-10 de 10
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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 ... -
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 ... -
Luminescence and structural properties of Ca1-xZrO3:Eux: An experimental and theoretical approach
Assis, Marcelo de; Carvalho de Oliveira, Marisa; Gouveia, Amanda; Ribeiro , Lara Kelly; Rosa, Ieda; Ribeiro, Renan; Andres, Juan; Longo, Elson Sao Paulo State University. Institute of Chemistry (2022-04-11)The influence of Eu3+ cations in the host matrix of CaZrO3 was investigated by analyzing its luminescence and structural properties. The Ca1-xZrO3:Eux crystals (x = 0.01, 0.02, 0.04, and 0.08 mol%) were obtained by a simple ... -
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 ... -
Unconventional Magnetization Generated from Electron Beam and Femtosecond Irradiation on α-Ag2WO4: A Quantum Chemical Investigation
Assis, Marcelo de; Ribeiro, Renan; Carvalho da Costa, Maria Helena; Teixeira, Mayara Mondego; Galvão Gobato, Yara; Prando, Gabriela Augusta; Mendonça, Cleber Renato; De Boni, Leonardo; de Oliveira, Adilson Jesus Aparecido; Bettini, Jefferson; Andres, Juan; Longo, Elson American Chemical Society (2020-04-21)Novel magnetic metals and metal oxides that use both the spin and charge of an electron offer exciting technological applications. Their discovery could boost research on functional nanoscale materials. Here, for the first ... -
Unraveling the Intrinsic Biocidal Activity of the SiO2–Ag Composite against SARS-CoV-2: A Joint Experimental and Theoretical Study
Carvalho de Oliveira, Marisa; Assis, Marcelo de; pagotto simoes, luiz gustavo; Minozzi, Daniel; Ribeiro, Renan; Andres, Juan; Longo, Elson American Chemical Society (2023-01-25)The COVID-19 pandemic has emerged as an unprecedented global healthcare emergency, demanding the urgent development of effective materials to inactivate the SARS-CoV-2 virus. This research was planned to disclose the ...