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

Autor: Marcelo Assis, Ana C.M. Tello, Fabio S.A. Abud, Pablo Negre, Lara K. Ribeiro, Renan A.P. Ribeiro, Sueli H. Masunaga, Aline E.B. Lima, Geraldo E. Luz Jr, Renato F. Jardim, Albérico B.F. Silva, Juan Andrés, Elson Longo
Rok vydání: 2022
Předmět:
Zdroj: Repositori Universitat Jaume I
Universitat Jaume I
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
DOI: 10.1016/j.apsusc.2022.154081
Popis: 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. Funding for open access charge: CRUE-Universitat Jaume I This work was funded in part by Fundação de Amparo à Pesquisa do Estado de São Paulo - FAPESP (2013/07296-2), Financiadora de Estudos e Projetos - FINEP, Conselho Nacional de Desenvolvimento Cientifico e Tecnológico - CNPq, and Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES (finance code 001). J.A. acknowledges Universitat Jaume I (project UJI-B2019-30), and the Ministerio de Ciencia, Innovación y Universidades (Spain) (project PGC2018094417-B-I00) for financially supporting this research. M.A. was supported by the Margarita Salas postdoctoral contract MGS/2021/21 (UP2021-021) financed by the European Union-NextGenerationEU. R. A. P. R. acknowledges FAPEMIG (APQ-00079-21) and UEMG (Productivity Program) for the financial assistance.
Databáze: OpenAIRE
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