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

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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

• 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