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On the deviation from a Curie–Weiss behavior of the ZnFe(2)O(4) susceptibility: A combined ab-initio and Monte-Carlo approach
We present a numerical study of the magnetic properties of ZnFe(2)O(4) using Monte-Carlo simulations performed considering a Heisenberg model with antiferromagnetic couplings determined by Density Functional Theory. Our calculations predict that the magnetic susceptibility has a cusp-like peak cente...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Elsevier
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6354655/ https://www.ncbi.nlm.nih.gov/pubmed/30775570 http://dx.doi.org/10.1016/j.heliyon.2019.e01170 |
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author | Melo Quintero, J. Salcedo Rodríguez, K.L. Gómez Albarracín, F.A. Rosales, H.D. Mendoza Zélis, P. Stewart, S.J. Errico, L.A. Rodríguez Torres, C. |
author_facet | Melo Quintero, J. Salcedo Rodríguez, K.L. Gómez Albarracín, F.A. Rosales, H.D. Mendoza Zélis, P. Stewart, S.J. Errico, L.A. Rodríguez Torres, C. |
author_sort | Melo Quintero, J. |
collection | PubMed |
description | We present a numerical study of the magnetic properties of ZnFe(2)O(4) using Monte-Carlo simulations performed considering a Heisenberg model with antiferromagnetic couplings determined by Density Functional Theory. Our calculations predict that the magnetic susceptibility has a cusp-like peak centered at 13 K, and follows a Curie–Weiss behavior above this temperature with a high and negative Curie–Weiss temperature ([Formula: see text] K). These results agree with the experimental data once extrinsic contributions that give rise to the deviation from a Curie–Weiss law are discounted. Additionally, we discuss the spin configuration of ZnFe(2)O(4) below its ordering temperature, where the system presents a high degeneracy. |
format | Online Article Text |
id | pubmed-6354655 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | Elsevier |
record_format | MEDLINE/PubMed |
spelling | pubmed-63546552019-02-15 On the deviation from a Curie–Weiss behavior of the ZnFe(2)O(4) susceptibility: A combined ab-initio and Monte-Carlo approach Melo Quintero, J. Salcedo Rodríguez, K.L. Gómez Albarracín, F.A. Rosales, H.D. Mendoza Zélis, P. Stewart, S.J. Errico, L.A. Rodríguez Torres, C. Heliyon Article We present a numerical study of the magnetic properties of ZnFe(2)O(4) using Monte-Carlo simulations performed considering a Heisenberg model with antiferromagnetic couplings determined by Density Functional Theory. Our calculations predict that the magnetic susceptibility has a cusp-like peak centered at 13 K, and follows a Curie–Weiss behavior above this temperature with a high and negative Curie–Weiss temperature ([Formula: see text] K). These results agree with the experimental data once extrinsic contributions that give rise to the deviation from a Curie–Weiss law are discounted. Additionally, we discuss the spin configuration of ZnFe(2)O(4) below its ordering temperature, where the system presents a high degeneracy. Elsevier 2019-01-28 /pmc/articles/PMC6354655/ /pubmed/30775570 http://dx.doi.org/10.1016/j.heliyon.2019.e01170 Text en © 2019 Published by Elsevier Ltd. http://creativecommons.org/licenses/by-nc-nd/4.0/ This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). |
spellingShingle | Article Melo Quintero, J. Salcedo Rodríguez, K.L. Gómez Albarracín, F.A. Rosales, H.D. Mendoza Zélis, P. Stewart, S.J. Errico, L.A. Rodríguez Torres, C. On the deviation from a Curie–Weiss behavior of the ZnFe(2)O(4) susceptibility: A combined ab-initio and Monte-Carlo approach |
title | On the deviation from a Curie–Weiss behavior of the ZnFe(2)O(4) susceptibility: A combined ab-initio and Monte-Carlo approach |
title_full | On the deviation from a Curie–Weiss behavior of the ZnFe(2)O(4) susceptibility: A combined ab-initio and Monte-Carlo approach |
title_fullStr | On the deviation from a Curie–Weiss behavior of the ZnFe(2)O(4) susceptibility: A combined ab-initio and Monte-Carlo approach |
title_full_unstemmed | On the deviation from a Curie–Weiss behavior of the ZnFe(2)O(4) susceptibility: A combined ab-initio and Monte-Carlo approach |
title_short | On the deviation from a Curie–Weiss behavior of the ZnFe(2)O(4) susceptibility: A combined ab-initio and Monte-Carlo approach |
title_sort | on the deviation from a curie–weiss behavior of the znfe(2)o(4) susceptibility: a combined ab-initio and monte-carlo approach |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6354655/ https://www.ncbi.nlm.nih.gov/pubmed/30775570 http://dx.doi.org/10.1016/j.heliyon.2019.e01170 |
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