Bridging experiment and theory: Morphology, optical, electronic, and magnetic properties of MnWO4
Impacte
Scholar |
Altres documents de l'autoria: Assis, Marcelo de; Tello, Ana C.M.; Abud, Fabio S.A.; Negre, Pablo; Ribeiro , Lara Kelly; Ribeiro, Renan A.P.; Masunaga, Sueli H.; Lima, Aline E.B.; Luz Jr, Geraldo; Jardim, Renato F.; da Silva, Albérico B. F.; Andres, Juan; Longo, Elson
Metadades
Mostra el registre complet de l'elementcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONMetadades
Títol
Bridging experiment and theory: Morphology, optical, electronic, and magnetic properties of MnWO4Autoria
Data de publicació
2022-10-30Editor
ElsevierISSN
0169-4332; 1873-5584Cita bibliogràfica
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.2022.154081Tipus de document
info:eu-repo/semantics/articleVersió de l'editorial
https://www.sciencedirect.com/science/article/pii/S016943322201618XVersió
info:eu-repo/semantics/publishedVersionParaules clau / Matèries
Resum
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. [-]
Publicat a
Applied Surface Science, 2022, vol. 600Entitat finançadora
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
Identificador de l'entitat finançadora
http://dx.doi.org/10.13039/501100011033
Codi del projecte o subvenció
2013/07296-2 | 001 | UJI-B2019-30 | MICIU/ICTI2017-2020/PGC2018-094417-B-I00 | MGS/2021/21, UP2021-021 | APQ-00079-21
Títol del projecte o subvenció
Aproximaciones racionales para el diseño de nuevos materiales mediante la combinación de teoría y experimento
Drets d'accés
info:eu-repo/semantics/openAccess
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