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| DOI | 10.1103/PHYSREVB.108.235138 | ||||
| Año | 2023 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
The electronic structure of nickel dichalcogenides, NiS2 and NiSe2, in monolayer form, is studied employing first-principles methods. We assess the importance of band ordering, covalency, and Coulomb interactions in the ground state of these systems. Hybrid functional results are compared with standard functionals and also with Hubbard-corrected functionals to systematically address the role of electronic interactions and localization. Using empirical as well as linear response derived and modified parameters, we found that mean-field correlations realized by intersite Hubbard interactions are directly linked to the magnitude of the energy band gap. This gives compelling evidence that the DFT+U+V method is suitable to describe the charge transfer insulating phase in these materials.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Bravo, Sergio | Hombre |
Univ Tecn Feder St Maria - Chile
Universidad Técnica Federico Santa María - Chile |
| 2 | ORELLANA-DINAMARCA, PEDRO ALEJANDRO | Hombre |
Univ Tecn Feder St Maria - Chile
Universidad Técnica Federico Santa María - Chile |
| 3 | ROSALES-AHUMADA, LUIS ESTEBAN | Hombre |
Univ Tecn Feder St Maria - Chile
Universidad Técnica Federico Santa María - Chile |
| Fuente |
|---|
| Fondo Nacional de Desarrollo Científico y Tecnológico |
| Universidad Técnica Federico Santa María |
| Chilean Fondo Nacional de Desarrollo Cientifico y Tecnologico Grant |
| Agradecimiento |
|---|
| This paper has been supported by the Postdoctoral Grant from Universidad Tecnica Federico Santa Maria, and Chilean Fondo Nacional de Desarrollo Cientifico y Tecnologico Grant No. 1220700. |
| This paper has been supported by the Postdoctoral Grant from Universidad Técnica Federico Santa María, and Chilean Fondo Nacional de Desarrollo Científico y Tecnológico Grant No. 1220700. |