The Bethe-Slater curve revisited; new insights from electronic structure theory(Article)(Open Access)
- aFaculdade de Fisica, Universidade Federal do Para, Belem, PA, Brazil
- bDepartment of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, Uppsala, SE-75120, Sweden
- cRadboud University of Nijmegen, Institute for Molecules and Materials, Heijendaalseweg 135, Nijmegen, 6525 AJ, Netherlands
- dTheoretical Physics and Applied Mathematics Department, Ural Federal University, Mira Str.19, Ekaterinburg, 620002, Russian Federation
- eInstitute of Theoretical Physics, University of Hamburg, Jungiusstrasse 9, Hamburg, 20355, Germany
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(2017) Scientific Reports, 7 (1), Article number 14878
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 Eg orbitals of one atom and T2g 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. © 2017 The Author(s).
Indexed keywords
| EMTREE medical terms: | competitioncross coupling reactiondecompositionorbitphysics |
|---|---|
Funding details
| Funding sponsor | Funding number | Acronym |
|---|---|---|
| Seventh Framework Programme | 338957 | FP7 |
| European Research Council | ERC | |
| Deutsche Forschungsgemeinschaft See opportunities by DFG | SFB-668 | DFG |
| Coordenação de Aperfeiçoamento de Pessoal de Nível Superior | CAPES | |
| Conselho Nacional de Desenvolvimento Científico e Tecnológico | CNPq | |
| Knut och Alice Wallenbergs Stiftelse | ||
| Vetenskapsrådet | VR |
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1
Y.K. is grateful to Patrick Bruno (ESRF) for useful discussions. The authors acknowledge the computational resources provided by the Swedish National Infrastructure for Computing (SNIC) and Uppsala Multidisciplinary Center for Advanced Computational Science (UPPMAX). R.C. and A.B.K. acknowledge financial support from CAPES and CNPq, Brazil. M.I.K. acknowledges support from ERC Advanced Grant No. 338957 FEMTO/NANO. A.I.L. acknowledges the support of DFG SFB-668 and the excellence cluster CUI. O.E. acknowledges the support provided by Swedish Research Council (VR) and Knut and Alice Wallenberg Foundation (KAW).
- ISSN: 20452322
- Source Type: Journal
- Original language: English
- DOI: 10.1038/s41598-017-04427-9
- PubMed ID: 28642615
- Document Type: Article
- Publisher: Nature Publishing Group
Cardias, R.; Faculdade de Fisica, Universidade Federal do Para, Belem, PA, Brazil;
© Copyright 2018 Elsevier B.V., All rights reserved.
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