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Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO(5) revealed by first-principle study
Experimental results on YBaCuFeO(5), in its incommensurate magnetic phase, appear to disagree on its ferroelectric response. Ambiguity exists on the nature of the spiral magnetic state too. Using first-principles density functional theory (DFT) calculations for the parent compound within LSDA + U + ...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5799364/ https://www.ncbi.nlm.nih.gov/pubmed/29402946 http://dx.doi.org/10.1038/s41598-018-20774-7 |
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author | Dey, Dibyendu Nandy, S. Maitra, T. Yadav, C. S. Taraphder, A. |
author_facet | Dey, Dibyendu Nandy, S. Maitra, T. Yadav, C. S. Taraphder, A. |
author_sort | Dey, Dibyendu |
collection | PubMed |
description | Experimental results on YBaCuFeO(5), in its incommensurate magnetic phase, appear to disagree on its ferroelectric response. Ambiguity exists on the nature of the spiral magnetic state too. Using first-principles density functional theory (DFT) calculations for the parent compound within LSDA + U + SO approximation, we reveal the nature of spiral state. The helical spiral is found to be more stable below the transition temperature as spins prefer to lie in ab plane. Dzyaloshinskii-Moriya (DM) interaction turns out to be negligibly small and the spin current mechanism is not valid in the helical spiral state, ruling out an electric polarisation from either. These results are in very good agreement with the recent, high quality, single-crystal data. We also investigate the magnetic transition in YBa(1−x)Sr(x)CuFeO(5) for the entire range (0 ≤ x ≤ 1) of doping. The exchange interactions are estimated as a function of doping and a quantum Monte Carlo (QMC) calculation on an effective spin Hamiltonian shows that the paramagnetic to commensurate phase transition temperature increases with doping till x = 0.5 and decreases beyond. These observations are consistent with experimental findings. |
format | Online Article Text |
id | pubmed-5799364 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-57993642018-02-14 Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO(5) revealed by first-principle study Dey, Dibyendu Nandy, S. Maitra, T. Yadav, C. S. Taraphder, A. Sci Rep Article Experimental results on YBaCuFeO(5), in its incommensurate magnetic phase, appear to disagree on its ferroelectric response. Ambiguity exists on the nature of the spiral magnetic state too. Using first-principles density functional theory (DFT) calculations for the parent compound within LSDA + U + SO approximation, we reveal the nature of spiral state. The helical spiral is found to be more stable below the transition temperature as spins prefer to lie in ab plane. Dzyaloshinskii-Moriya (DM) interaction turns out to be negligibly small and the spin current mechanism is not valid in the helical spiral state, ruling out an electric polarisation from either. These results are in very good agreement with the recent, high quality, single-crystal data. We also investigate the magnetic transition in YBa(1−x)Sr(x)CuFeO(5) for the entire range (0 ≤ x ≤ 1) of doping. The exchange interactions are estimated as a function of doping and a quantum Monte Carlo (QMC) calculation on an effective spin Hamiltonian shows that the paramagnetic to commensurate phase transition temperature increases with doping till x = 0.5 and decreases beyond. These observations are consistent with experimental findings. Nature Publishing Group UK 2018-02-05 /pmc/articles/PMC5799364/ /pubmed/29402946 http://dx.doi.org/10.1038/s41598-018-20774-7 Text en © The Author(s) 2018 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 Dey, Dibyendu Nandy, S. Maitra, T. Yadav, C. S. Taraphder, A. Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO(5) revealed by first-principle study |
title | Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO(5) revealed by first-principle study |
title_full | Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO(5) revealed by first-principle study |
title_fullStr | Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO(5) revealed by first-principle study |
title_full_unstemmed | Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO(5) revealed by first-principle study |
title_short | Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO(5) revealed by first-principle study |
title_sort | nature of spiral state and absence of electric polarisation in sr-doped ybacufeo(5) revealed by first-principle study |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5799364/ https://www.ncbi.nlm.nih.gov/pubmed/29402946 http://dx.doi.org/10.1038/s41598-018-20774-7 |
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