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pro vyhledávání: '"O.M. Sousa"'
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Autor:
O.M. Sousa, F. Sorgenfrei, L.V.C. Assali, M.V. Lalic, A.B. Klautau, P. Thunström, C.M. Araujo, O. Eriksson, H.M. Petrilli
LiMn2O4 is a battery cathode material with desirable properties such as low cost, low toxicity, high natural abundance of Mn, and environmental compatibility. By means of first-principles calculations, we study the structural, magnetic, and electroni
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https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f588ab151b9807e229245bbd213d3e06
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-498559
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-498559
Akademický článek
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Akademický článek
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Publikováno v:
Journal of Magnetism and Magnetic Materials. 484:21-30
A thorough theoretical study of the spinel Co3O4 compound subjected to pressures from 0 to 30 GPa has been performed by using density functional theory and by probing different exchange-correlation (XC) potentials to depict the experimental facts. It
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b8a616135e783813aa95800d93b72f8c
https://doi.org/10.1016/j.jmmm.2019.03.122
https://doi.org/10.1016/j.jmmm.2019.03.122
Autor:
O.M. Sousa, I.P. Carvalho
Publikováno v:
Journal of Solid State Chemistry. 303:122474
The host matrix LiAl5O8 doped with Ce3+ has great potential for applications in LED (light-emitting diode) and scintillators. In this work, we use ab initio calculations based on the density functional theory (DFT) to describe the effects caused by C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::accae2bc4f3798ab98f58d5958920c64
https://doi.org/10.1016/j.jssc.2021.122474
https://doi.org/10.1016/j.jssc.2021.122474
New insights into the electronic and optical properties of the Bi4M3O12 (M = Si or Ge) scintillators
Publikováno v:
Optical Materials. 73:642-646
Electronic and optical properties of the Bi4Ge3O12 (BGO) and Bi4Si3O12 (BSO) compounds with eulytine structure have been revisited in terms of the first-principles calculations on density functional theory (DFT) level. Exchange and correlation (XC) e
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https://explore.openaire.eu/search/publication?articleId=doi_________::db3414601cf49a3da38ade4cebebd4ef
https://doi.org/10.1016/j.optmat.2017.09.021
https://doi.org/10.1016/j.optmat.2017.09.021
Autor:
I.P. Carvalho, O.M. Sousa
Publikováno v:
Journal of Solid State Chemistry. 289:121472
The persistent phosphorus LiGa5O8:Cr3+ has attracted considerable attention due to its application in biomedical images. In this work, we used ab initio calculations based on density functional theory to study the properties of this compound doped wi
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https://explore.openaire.eu/search/publication?articleId=doi_________::7ed0e5db614084d319c3abe055677289
https://doi.org/10.1016/j.jssc.2020.121472
https://doi.org/10.1016/j.jssc.2020.121472
Publikováno v:
Journal of Physics and Chemistry of Solids. 138:109298
Ab initio calculations based on density functional theory are used to study the structural, energetic, electronic, and magnetic properties of lithium aluminate (LiAl5O8) spinel doped with Fe and Cr. Two possible schemes are considered: (1) doping wit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a21ad6acb57d4e76ba126f1080d7948d
https://doi.org/10.1016/j.jpcs.2019.109298
https://doi.org/10.1016/j.jpcs.2019.109298
Autor:
Sonia Maria Oliani, Kallyne Kioko Oliveira Mimura, Ana Lúcia O.M. Sousa, Maurício Barcelos Costa, Emerith Mayra Hungria, Mariane Martins de Araújo Stefani, Aline Araújo Freitas
Publikováno v:
Web of Science
Repositório Institucional da UNESP
Universidade Estadual Paulista (UNESP)
instacron:UNESP
Scopus
Repositório Institucional da UNESP
Universidade Estadual Paulista (UNESP)
instacron:UNESP
Scopus
Made available in DSpace on 2018-11-26T17:52:15Z (GMT). No. of bitstreams: 0 Previous issue date: 2018-05-01 Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Coor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f9479e1ed9ea270025bd6a119e7f3560