| Texto completo | |
| Autor(es): Mostrar menos - |
Assis, Marcelo
;
Tello, Ana C. M.
;
Abud, Fabio S. A.
;
Negre, Pablo
;
Ribeiro, Lara K.
;
Ribeiro, Renan A. P.
;
Masunaga, Sueli H.
;
Lima, Aline E. B.
;
Luz Jr, Geraldo E.
;
Jardim, Renato F.
;
Silva, Alberico B. F.
;
Andres, Juan
;
Longo, Elson
Número total de Autores: 13
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Applied Surface Science; v. 600, p. 13-pg., 2022-07-06. |
| Resumo | |
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 mag-netic 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 mag-netic structure of the exposed surfaces at the morphology based on the different numbers of unsaturated su-perficial 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. (AU) | |
| Processo FAPESP: | 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais |
| Beneficiário: | Elson Longo da Silva |
| Modalidade de apoio: | Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs |