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Analysis of institutional authors

Fernández-Alonso F.j.AuthorMartín-Palma R.j.AuthorSousa C.t.AuthorManso-Silván M.Author

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DFT + U + V approach to Fe3O4 (001): Insights into surface chemistry and Cu2+ adsorption

Publicated to:Results in Physics. 70 - 2025-03-01 70(), DOI: 10.1016/j.rinp.2025.108158

Authors: Naveas N; Fernández-Alonso FJ; Pulido R; Martin-Palma RJ; Hernández-Montelongo J; Sousa CT; Manso-Silván M

Affiliations

Instituto Universitario de Ciencia de Materiales Nicolás Cabrera; Universidad de Antofagasta - Author
Universidad Autónoma de Madrid; Instituto Universitario de Ciencia de Materiales Nicolás Cabrera - Author
Universidad Autónoma de Madrid; Instituto Universitario de Ciencia de Materiales Nicolás Cabrera; Centro de Microanálisis de Materiales - Author
Universidad Autónoma de Madrid; Universidad de Antofagasta; Instituto Universitario de Ciencia de Materiales Nicolás Cabrera - Author
Universidad Católica de Temuco - Author
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Abstract

In this report, a first-principles investigation of the Fe3O4 (001) surface using Density Functional Theory (DFT) with Hubbard U and inter-site V corrections (DFT + U + V) is presented. By considering the DFT and DFT + U approaches, a semi-metallic nature is observed, while by applying the DFT + U + V method, a pronounced gap is created at the Fermi level, in agreement with the insulating nature of the surface. Furthermore, Cu2+ adsorption simulations were performed, revealing that the incorporation of both U and V parameters is crucial for accurately modeling the adsorption processes, which are essential for catalysis and environmental applications. These findings highlight the importance of considering both on-site and inter-site electron interactions to achieve a comprehensive understanding of the surface chemistry of transition metal oxides, with an impact on applications of the Fe3O4 (001) surface chemistry.

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Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-06-23:

  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 6 (PlumX).

Leadership analysis of institutional authors

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (Naveas N.) and Last Author (MANSO SILVAN, MIGUEL).