The Bethe-Slater curve revisited; new insights from electronic structure theory

Abstract The Bethe-Slater (BS) curve describes the relation between the exchange coupling and interatomic distance. Based on a simple argument of orbital overlaps, it successfully predicts the transition from antiferromagnetism to ferromagnetism, when traversing the 3d series. In a previous article...

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Autores principales:	R. Cardias, A. Szilva, A. Bergman, I. Di Marco, M. I. Katsnelson, A. I. Lichtenstein, L. Nordström, A. B. Klautau, O. Eriksson, Y. O. Kvashnin
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/1a9b4efb8d604a0bbd36be741034084e
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spelling	oai:doaj.org-article:1a9b4efb8d604a0bbd36be741034084e2021-12-02T11:53:12ZThe Bethe-Slater curve revisited; new insights from electronic structure theory10.1038/s41598-017-04427-92045-2322https://doaj.org/article/1a9b4efb8d604a0bbd36be741034084e2017-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-04427-9https://doaj.org/toc/2045-2322Abstract The Bethe-Slater (BS) curve describes the relation between the exchange coupling and interatomic distance. Based on a simple argument of orbital overlaps, it successfully predicts the transition from antiferromagnetism to ferromagnetism, when traversing the 3d series. In a previous article [Phys. Rev. Lett. 116, 217202 (2016)] we reported that the dominant nearestneighbour (NN) interaction for 3d metals in the bcc structure indeed follows the BS curve, but the trends through the series showed a richer underlying physics than was initially assumed. The orbital decomposition of the inter-site exchange couplings revealed that various orbitals contribute to the exchange interactions in a highly non-trivial and sometimes competitive way. In this communication we perform a deeper analysis by comparing 3d metals in the bcc and fcc structures. We find that there is no coupling between the E g orbitals of one atom and T 2g orbitals of its NNs, for both cubic phases. We demonstrate that these couplings are forbidden by symmetry and formulate a general rule allowing to predict when a similar situation is going to happen. In γ-Fe, as in α-Fe, we find a strong competition in the symmetry-resolved orbital contributions and analyse the differences between the high-spin and low-spin solutions.R. CardiasA. SzilvaA. BergmanI. Di MarcoM. I. KatsnelsonA. I. LichtensteinL. NordströmA. B. KlautauO. ErikssonY. O. KvashninNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-11 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q R. Cardias A. Szilva A. Bergman I. Di Marco M. I. Katsnelson A. I. Lichtenstein L. Nordström A. B. Klautau O. Eriksson Y. O. Kvashnin The Bethe-Slater curve revisited; new insights from electronic structure theory
description	Abstract The Bethe-Slater (BS) curve describes the relation between the exchange coupling and interatomic distance. Based on a simple argument of orbital overlaps, it successfully predicts the transition from antiferromagnetism to ferromagnetism, when traversing the 3d series. In a previous article [Phys. Rev. Lett. 116, 217202 (2016)] we reported that the dominant nearestneighbour (NN) interaction for 3d metals in the bcc structure indeed follows the BS curve, but the trends through the series showed a richer underlying physics than was initially assumed. The orbital decomposition of the inter-site exchange couplings revealed that various orbitals contribute to the exchange interactions in a highly non-trivial and sometimes competitive way. In this communication we perform a deeper analysis by comparing 3d metals in the bcc and fcc structures. We find that there is no coupling between the E g orbitals of one atom and T 2g orbitals of its NNs, for both cubic phases. We demonstrate that these couplings are forbidden by symmetry and formulate a general rule allowing to predict when a similar situation is going to happen. In γ-Fe, as in α-Fe, we find a strong competition in the symmetry-resolved orbital contributions and analyse the differences between the high-spin and low-spin solutions.
format	article
author	R. Cardias A. Szilva A. Bergman I. Di Marco M. I. Katsnelson A. I. Lichtenstein L. Nordström A. B. Klautau O. Eriksson Y. O. Kvashnin
author_facet	R. Cardias A. Szilva A. Bergman I. Di Marco M. I. Katsnelson A. I. Lichtenstein L. Nordström A. B. Klautau O. Eriksson Y. O. Kvashnin
author_sort	R. Cardias
title	The Bethe-Slater curve revisited; new insights from electronic structure theory
title_short	The Bethe-Slater curve revisited; new insights from electronic structure theory
title_full	The Bethe-Slater curve revisited; new insights from electronic structure theory
title_fullStr	The Bethe-Slater curve revisited; new insights from electronic structure theory
title_full_unstemmed	The Bethe-Slater curve revisited; new insights from electronic structure theory
title_sort	bethe-slater curve revisited; new insights from electronic structure theory
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/1a9b4efb8d604a0bbd36be741034084e
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The Bethe-Slater curve revisited; new insights from electronic structure theory

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