Electronic structure of the PrNiBi half-Heusler system based on the σGGA + U method

In this works, we study the electronic structure and magnetic properties of the Pr-Ni-Bi half-Heusler systems based on density functional theory. We use the σ GGA + U scheme to consider the effects of on-site electron-electron interactions. Results show that in contrast to the rough estimation of th...

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Autores principales: Mikaeilzadeh, L., Tavana, A., Khoeini, F.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6934805/
https://www.ncbi.nlm.nih.gov/pubmed/31882907
http://dx.doi.org/10.1038/s41598-019-56537-1
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author Mikaeilzadeh, L.
Tavana, A.
Khoeini, F.
author_facet Mikaeilzadeh, L.
Tavana, A.
Khoeini, F.
author_sort Mikaeilzadeh, L.
collection PubMed
description In this works, we study the electronic structure and magnetic properties of the Pr-Ni-Bi half-Heusler systems based on density functional theory. We use the σ GGA + U scheme to consider the effects of on-site electron-electron interactions. Results show that in contrast to the rough estimation of the total magnetic moment of the unit cell, based on the Slater-Pauling behavior in the half-Heusler systems, this system has an antiferromagnetic ground state because of the localized Pr-f electrons. By increasing the magnitude of the effective U parameter, band-inversion occurs in the band structure of this system, which shows the possibility of topological state occurrence.
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spelling pubmed-69348052019-12-31 Electronic structure of the PrNiBi half-Heusler system based on the σGGA + U method Mikaeilzadeh, L. Tavana, A. Khoeini, F. Sci Rep Article In this works, we study the electronic structure and magnetic properties of the Pr-Ni-Bi half-Heusler systems based on density functional theory. We use the σ GGA + U scheme to consider the effects of on-site electron-electron interactions. Results show that in contrast to the rough estimation of the total magnetic moment of the unit cell, based on the Slater-Pauling behavior in the half-Heusler systems, this system has an antiferromagnetic ground state because of the localized Pr-f electrons. By increasing the magnitude of the effective U parameter, band-inversion occurs in the band structure of this system, which shows the possibility of topological state occurrence. Nature Publishing Group UK 2019-12-27 /pmc/articles/PMC6934805/ /pubmed/31882907 http://dx.doi.org/10.1038/s41598-019-56537-1 Text en © The Author(s) 2019 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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Mikaeilzadeh, L.
Tavana, A.
Khoeini, F.
Electronic structure of the PrNiBi half-Heusler system based on the σGGA + U method
title Electronic structure of the PrNiBi half-Heusler system based on the σGGA + U method
title_full Electronic structure of the PrNiBi half-Heusler system based on the σGGA + U method
title_fullStr Electronic structure of the PrNiBi half-Heusler system based on the σGGA + U method
title_full_unstemmed Electronic structure of the PrNiBi half-Heusler system based on the σGGA + U method
title_short Electronic structure of the PrNiBi half-Heusler system based on the σGGA + U method
title_sort electronic structure of the prnibi half-heusler system based on the σgga + u method
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6934805/
https://www.ncbi.nlm.nih.gov/pubmed/31882907
http://dx.doi.org/10.1038/s41598-019-56537-1
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