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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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
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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
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author Rahnamaye Aliabad, H. A.
Iqbal, Muhammad Aamir
Amiri-Shookoh, F.
Anwar, Nadia
Bakhsh, Sunila
Arellano-Ramírez, Iván D.
author_facet Rahnamaye Aliabad, H. A.
Iqbal, Muhammad Aamir
Amiri-Shookoh, F.
Anwar, Nadia
Bakhsh, Sunila
Arellano-Ramírez, Iván D.
author_sort Rahnamaye Aliabad, H. A.
collection PubMed
description 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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spelling pubmed-100860312023-04-12 Effects of the Hubbard potential on the NMR shielding and optoelectronic properties of BiMnVO(5) compound Rahnamaye Aliabad, H. A. Iqbal, Muhammad Aamir Amiri-Shookoh, F. Anwar, Nadia Bakhsh, Sunila Arellano-Ramírez, Iván D. Sci Rep Article 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. Nature Publishing Group UK 2023-04-10 /pmc/articles/PMC10086031/ /pubmed/37037976 http://dx.doi.org/10.1038/s41598-023-33034-0 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Rahnamaye Aliabad, H. A.
Iqbal, Muhammad Aamir
Amiri-Shookoh, F.
Anwar, Nadia
Bakhsh, Sunila
Arellano-Ramírez, Iván D.
Effects of the Hubbard potential on the NMR shielding and optoelectronic properties of BiMnVO(5) compound
title Effects of the Hubbard potential on the NMR shielding and optoelectronic properties of BiMnVO(5) compound
title_full Effects of the Hubbard potential on the NMR shielding and optoelectronic properties of BiMnVO(5) compound
title_fullStr Effects of the Hubbard potential on the NMR shielding and optoelectronic properties of BiMnVO(5) compound
title_full_unstemmed Effects of the Hubbard potential on the NMR shielding and optoelectronic properties of BiMnVO(5) compound
title_short Effects of the Hubbard potential on the NMR shielding and optoelectronic properties of BiMnVO(5) compound
title_sort effects of the hubbard potential on the nmr shielding and optoelectronic properties of bimnvo(5) compound
topic Article
url 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
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