Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102252
Title: Microscopic Origin of Heisenberg and Non-Heisenberg Exchange Interactions in Ferromagnetic bcc Fe
Authors: Kvashnin, Y. O.
Cardias, R.
Szilva, A.
Di, Marco, I.
Katsnelson, M. I.
Lichtenstein, A. I.
Nordström, L.
Klautau, A. B.
Eriksson, O.
Issue Date: 2016
Publisher: American Physical Society
Citation: Microscopic Origin of Heisenberg and Non-Heisenberg Exchange Interactions in Ferromagnetic bcc Fe / Y. O. Kvashnin, R. Cardias, A. Szilva, et al. — DOI 10.1103/PhysRevLett.116.217202 // Physical Review Letters. — 2016. — Vol. 116. — Iss. 21. — 217202.
Abstract: By means of first principles calculations, we investigate the nature of exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure reveals a drastic difference between the 3d orbitals of Eg and T2g symmetries. The latter ones define the shape of the Fermi surface, while the former ones form weakly interacting impurity levels. We demonstrate that, as a result of this, in Fe the T2g orbitals participate in exchange interactions, which are only weakly dependent on the configuration of the spin moments and thus can be classified as Heisenberg-like. These couplings are shown to be driven by Fermi surface nesting. In contrast, for the Eg states, the Heisenberg picture breaks down since the corresponding contribution to the exchange interactions is shown to strongly depend on the reference state they are extracted from. Our analysis of the nearest-neighbor coupling indicates that the interactions among Eg states are mainly proportional to the corresponding hopping integral and thus can be attributed to be of double-exchange origin. By making a comparison to other magnetic transition metals, we put the results of bcc Fe into context and argue that iron has a unique behavior when it comes to magnetic exchange interactions. © 2016 American Physical Society.
Keywords: CALCULATIONS
ELECTRONIC STRUCTURE
FERMI SURFACE
FERROMAGNETIC MATERIALS
FERROMAGNETISM
TRANSITION METALS
FERMI SURFACE NESTING
FIRST-PRINCIPLES CALCULATION
HEISENBERG PICTURES
MAGNETIC EXCHANGE INTERACTIONS
MAGNETIC TRANSITIONS
MICROSCOPIC LEVELS
NEAREST-NEIGHBOR COUPLING
NON-HEISENBERG EXCHANGE INTERACTIONS
EXCHANGE INTERACTIONS
URI: http://hdl.handle.net/10995/102252
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84971254480
PURE ID: 866151
6fb89ac2-1a53-4c7b-bf8f-e664e28b45dd
ISSN: 319007
DOI: 10.1103/PhysRevLett.116.217202
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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