Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO5 revealed by first-principle study

Abstract Experimental results on YBaCuFeO5, 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...

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Autores principales:	Dibyendu Dey, S. Nandy, T. Maitra, C. S. Yadav, A. Taraphder
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/11b7335bb6664a6890b9cd4b821aad9a
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spelling	oai:doaj.org-article:11b7335bb6664a6890b9cd4b821aad9a2021-12-02T15:07:52ZNature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO5 revealed by first-principle study10.1038/s41598-018-20774-72045-2322https://doaj.org/article/11b7335bb6664a6890b9cd4b821aad9a2018-02-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-20774-7https://doaj.org/toc/2045-2322Abstract Experimental results on YBaCuFeO5, 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 YBa1−xSrxCuFeO5 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.Dibyendu DeyS. NandyT. MaitraC. S. YadavA. TaraphderNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-9 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Dibyendu Dey S. Nandy T. Maitra C. S. Yadav A. Taraphder Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO5 revealed by first-principle study
description	Abstract Experimental results on YBaCuFeO5, 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 YBa1−xSrxCuFeO5 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	article
author	Dibyendu Dey S. Nandy T. Maitra C. S. Yadav A. Taraphder
author_facet	Dibyendu Dey S. Nandy T. Maitra C. S. Yadav A. Taraphder
author_sort	Dibyendu Dey
title	Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO5 revealed by first-principle study
title_short	Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO5 revealed by first-principle study
title_full	Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO5 revealed by first-principle study
title_fullStr	Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO5 revealed by first-principle study
title_full_unstemmed	Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO5 revealed by first-principle study
title_sort	nature of spiral state and absence of electric polarisation in sr-doped ybacufeo5 revealed by first-principle study
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/11b7335bb6664a6890b9cd4b821aad9a
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Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO5 revealed by first-principle study

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