Bridging experiment and theory: Morphology, optical, electronic, and magnetic properties of MnWO4
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comunitat-uji-handle3:10234/8638
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INVESTIGACIONMetadata
Title
Bridging experiment and theory: Morphology, optical, electronic, and magnetic properties of MnWO4Author (s)
Date
2022-10-30Publisher
ElsevierISSN
0169-4332; 1873-5584Bibliographic citation
Assis M, Tello ACM, Abud FSA, Negre P, Ribeiro LK, Ribeiro RAP, Masunaga SH, Lima AEB, Luz Jr GE, Jardim R de F, Silva ABF da, Andres J, Longo E. Bridging experiment and theory: morphology, optical, electronic, and magnetic properties of MnWO4 [Internet]. Applied Surface Science. 2022 ; 600 154081. https://doi.org/10.1016/j.apsusc.2022.154081Type
info:eu-repo/semantics/articlePublisher version
https://www.sciencedirect.com/science/article/pii/S016943322201618XVersion
info:eu-repo/semantics/publishedVersionSubject
Abstract
Manganese 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 ... [+]
Manganese 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. [-]
Is part of
Applied Surface Science, 2022, vol. 600Funder Name
Fundação de Amparo à Pesquisa do Estado de São Paulo - FAPESP | Financiadora de Estudos e Projetos - FINEP | Conselho Nacional de Desenvolvimento Cientifico e Tecnológico - CNPq | Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES | Universitat Jaume I | Ministerio de Ciencia, Innovación y Universidades | Margarita Salas | European Union-NextGenerationEU | Fundação de Amparo à Pesquisa do Estado de Minas Gerais-FAPEMIG
Funder ID
http://dx.doi.org/10.13039/501100011033
Project code
2013/07296-2 | 001 | UJI-B2019-30 | MICIU/ICTI2017-2020/PGC2018-094417-B-I00 | MGS/2021/21, UP2021-021 | APQ-00079-21
Project title or grant
Aproximaciones racionales para el diseño de nuevos materiales mediante la combinación de teoría y experimento
Rights
info:eu-repo/semantics/openAccess
This item appears in the folowing collection(s)
- QFA_Articles [819]