Journal
APPLIED SURFACE SCIENCE
Volume 600, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2022.154081
Keywords
MnWO4; Density functional theory; Surface structure; Morphology; Optical; Electronic and magnetic properties
Categories
Funding
- Fundacao de Amparo a Pesquisa do Estado de Sao Paulo - FAPESP [2013/07296-2]
- Financiadora de Estudos e Projetos - FINEP
- Conselho Nacional de Desenvolvimento Cientifico e Tecnologico - CNPq
- Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior - CAPES [001]
- Universitat Jaume I [UJI-B2019-30]
- Ministerio de Ciencia, Innovacion y Universidades (Spain) [PGC2018094417-B-I00]
- Margarita Salas postdoctoral - European Union-NextGenerationEU [MGS/2021/21 (UP2021-021)]
- FAPEMIG [APQ-00079-21]
- UEMG
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MnWO4 compounds have attracted significant attention in the research community due to their versatile applications. This study presents a comprehensive investigation of the morphology, optical, electronic, and magnetic properties of monoclinic MnWO4 using experimental, theoretical, and computational approaches. The findings provide valuable insights into understanding and manipulating the optical/electronic/magnetic properties of MnWO4-based materials.
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.
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