Bridging experiment and theory: Morphology, optical, electronic, and magnetic properties of MnWO4

Página do item simplificado
dc.contributor.authorASSIS, M.
dc.contributor.authorTELO, A. C. M.
dc.contributor.authorABUD, F. S. A.
dc.contributor.authorNEGRE, P.
dc.contributor.authorRIBEIRO, L. K.
dc.contributor.authorRIBEIRO,R. A. P.
dc.contributor.authorS. H. Masunaga
dc.contributor.authorLIMA, A. E. B.
dc.contributor.authorLUZ JUNIOR, G. E.
dc.contributor.authorJARDIM, R. F.
dc.contributor.authorSILVA, A. B. F.
dc.contributor.authorANDRES, J.
dc.contributor.authorLONGO, E.
dc.contributor.authorOrcidhttps://orcid.org/0000-0002-3796-8029
dc.date.accessioned2022-08-01T06:02:37Z
dc.date.available2022-08-01T06:02:37Z
dc.date.issued2022-01-05
dc.description.abstract© 2022 The AuthorsManganese tungstate (MnWO4) compounds have gathered tremendous interest in the research community due to their wide range of applications. Herein, we show a comprehensive experimental, theoretical and computational study aimed at providing an in-depth understanding of the morphology as well as optical, electronic and magnetic properties of monoclinic MnWO4. In order to evaluate such properties together with the geometry and vibrational frequencies of these materials, first-principles calculations were used at the DFT level. The synthesis and analysis of these properties were then featured by (i) the composition, geometry, and electronic and magnetic structure of the exposed surfaces at the morphology based on the different numbers of unsaturated superficial Mn and W cations (local coordination, i.e., clusters) of each surface, and (ii) the determination of the energy profiles associated with the transformation process between different morphologies. Additionally, we used a combination of theories and simulations to link experimental results to a prediction of the corresponding properties. These system-specific findings at the atomic level provide a powerful insight for understanding and tuning optical/electronic/magnetic properties of MnWO4-based materials.
dc.description.volume600
dc.identifier.citationASSIS, M.; TELO, A. C. M.; ABUD, F. S. A.; NEGRE, P.; RIBEIRO, L. K.; RIBEIRO,R. A. P.; MASUNAGA, S. H.; LIMA, A. E. B.; LIMA, A. E. B.;LUZ JUNIOR, G. E.; JARDIM, R. F.; SILVA, A. B. F.; ANDRES, J.; LONGO, E. Bridging experiment and theory: Morphology, optical, electronic, and magnetic properties of MnWO4. Applied Surface Science, v. 600, 2022.
dc.identifier.doi10.1016/j.apsusc.2022.154081
dc.identifier.issn0169-4332
dc.identifier.urihttps://repositorio.fei.edu.br/handle/FEI/4538
dc.relation.ispartofApplied Surface Science
dc.rightsAcesso Aberto
dc.rights.licenseCreative Commons "Este é um artigo publicado em acesso aberto sob uma licença Creative commons (CC BY 4.0). Fonte: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85134712745&origin=inward. Disponível em: 08 Agosto 2022.
dc.subject.otherlanguageDensity functional theory
dc.subject.otherlanguageElectronic and magnetic properties
dc.subject.otherlanguageMnWO4
dc.subject.otherlanguageMorphology
dc.subject.otherlanguageOptical
dc.subject.otherlanguageSurface structure
dc.titleBridging experiment and theory: Morphology, optical, electronic, and magnetic properties of MnWO4
dc.typeArtigo
fei.scopus.citations12
fei.scopus.eid2-s2.0-85134712745
fei.scopus.subjectComputational studies
fei.scopus.subjectDensity-functional-theory
fei.scopus.subjectElectronic and magnetic properties
fei.scopus.subjectIn-depth understanding
fei.scopus.subjectMonoclinics
fei.scopus.subjectOptical electronics
fei.scopus.subjectOptical-
fei.scopus.subjectProperty
fei.scopus.subjectResearch communities
fei.scopus.subjectTheoretical study
fei.scopus.updated2024-07-01
fei.scopus.urlhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85134712745&origin=inward
Arquivos
Pacote Original
Agora exibindo 1 - 1 de 1
Imagem de Miniatura
Nome:
Masunaga_pdf
Tamanho:
8.58 MB
Formato:
Adobe Portable Document Format
Baixar
Coleções
Artigos