Effects of the Hubbard potential on the NMR shielding and optoelectronic properties of BiMnVO(5) compound

This study explores the nuclear magnetic shielding, chemical shifts, and the optoelectronic properties of the BiMnVO(5) compound using the full-potential linearized augmented plane wave method within the generalized gradient approximation by employing the Hubbard model (GGA + U). The (209)Bi and (51...

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Detalles Bibliográficos
Autores principales: Rahnamaye Aliabad, H. A., Iqbal, Muhammad Aamir, Amiri-Shookoh, F., Anwar, Nadia, Bakhsh, Sunila, Arellano-Ramírez, Iván D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10086031/
https://www.ncbi.nlm.nih.gov/pubmed/37037976
http://dx.doi.org/10.1038/s41598-023-33034-0
Descripción
Sumario:This study explores the nuclear magnetic shielding, chemical shifts, and the optoelectronic properties of the BiMnVO(5) compound using the full-potential linearized augmented plane wave method within the generalized gradient approximation by employing the Hubbard model (GGA + U). The (209)Bi and (51)V chemical shifts and bandgap values of the BiMnVO(5) compound in a triclinic crystal structure are found to be directly related to Hubbard potential. The relationship between the isotropic nuclear magnetic shielding σ(iso) and chemical shift δ(iso) is obtained with a slope of 1.0231 and − 0.00188 for (209)Bi and (51)V atoms, respectively. It is also observed that the bandgap, isotropic nuclear magnetic shielding, and chemical shifts increase with the change in Hubbard potentials (U) of 3, 4, 5, 6, and 7.

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