| Texto completo | |
| Autor(es): |
Silva, Eliezer C.
;
Gouveia, Amanda F.
;
Pinheiro Neto, Antonio L.
;
Leite, Edson R.
;
Andres, Juan
;
Nogueira, Icamira C.
Número total de Autores: 6
|
| Tipo de documento: | Artigo Científico |
| Fonte: | CERAMICS INTERNATIONAL; v. 51, n. 24, p. 7-pg., 2025-09-16. |
| Resumo | |
We report a combined experimental and theoretical study on the structural, vibrational, and electronic properties of lanthanum tungstate (La2(WO4)3), synthesized via the chemical precipitation method followed by heat treatment. The crystal structure was characterized by X-ray diffraction with Rietveld refinement and Raman spectroscopy. Detailed density functional theory calculations using three hybrid functionals (B3LYP, HSE06, and WC1LYP) were employed to model the material's properties and assess their accuracy. Theoretical Raman spectra showed excellent agreement with experimental data, enabling the assignment of vibrational modes to specific structural units. Electronic structure analysis based on density of states and ultraviolet-visible spectroscopy revealed key features of the valence and conduction bands, as well as subtle differences in electronic environments across distinct tungsten sites. While all functionals overestimated the band gap, only minor differences were observed between direct and indirect transitions. This integrated approach not only validates the use of hybrid functionals for modeling complex oxides like La2(WO4)3, but also provides valuable insights into its fundamental properties. (AU) | |
| Processo FAPESP: | 22/08048-1 - Estudos teóricos em nanocristais |
| Beneficiário: | Edson Roberto Leite |
| Modalidade de apoio: | Auxílio à Pesquisa - Pesquisador Visitante - Internacional |
| 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 |