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The Bethe-Slater cu...
The Bethe-Slater curve revisited; new insights from electronic structure theory
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- Cardias, R. (författare)
- Uppsala universitet,Materialteori,Fed Univ Para, Fac Fis, Belem, PA, Brazil
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- Szilva, Attila (författare)
- Uppsala universitet,Materialteori
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- Bergman, Anders, 1978- (författare)
- Uppsala universitet,Materialteori
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- Di Marco, Igor (författare)
- Uppsala universitet,Materialteori
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- Katsnelson, M. I. (författare)
- Radboud Univ Nijmegen, Inst Mol & Mat, Heijendaalseweg 135, NL-6525 AJ Nijmegen, Netherlands.;Ural Fed Univ, Theoret Phys & Appl Math Dept, Mira Str 19, Ekaterinburg 620002, Russia.
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- Lichtenstein, A. I. (författare)
- Ural Fed Univ, Theoret Phys & Appl Math Dept, Mira Str 19, Ekaterinburg 620002, Russia.;Univ Hamburg, Inst Theoret Phys, Jungiusstrasse 9, D-20355 Hamburg, Germany.
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- Nordström, Lars (författare)
- Uppsala universitet,Materialteori
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- Klautau, A. B. (författare)
- Fed Univ Para, Fac Fis, Belem, PA, Brazil.
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- Eriksson, Olle, 1960- (författare)
- Uppsala universitet,Materialteori
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- Kvashnin, Yaroslav O. (författare)
- Uppsala universitet,Materialteori
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(creator_code:org_t)
- 2017-06-22
- 2017
- Engelska.
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Ingår i: Scientific Reports. - : NATURE PUBLISHING GROUP. - 2045-2322. ; 7
- Relaterad länk:
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https://doi.org/10.1...
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https://uu.diva-port... (primary) (Raw object)
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https://www.nature.c...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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 gamma-Fe, as in alpha-Fe, we find a strong competition in the symmetry-resolved orbital contributions and analyse the differences between the high-spin and low-spin solutions.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
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Cardias, R.
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Szilva, Attila
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Bergman, Anders, ...
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Di Marco, Igor
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Katsnelson, M. I ...
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Lichtenstein, A. ...
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visa fler...
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Nordström, Lars
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Klautau, A. B.
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Eriksson, Olle, ...
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Kvashnin, Yarosl ...
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visa färre...
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Uppsala universitet