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  • Streib, SimonUppsala universitet,Materialteori (author)

Exchange constants for local spin Hamiltonians from tight-binding models

  • Article/chapterEnglish2021

Publisher, publication year, extent ...

  • American Physical Society,2021
  • printrdacarrier

Numbers

  • LIBRIS-ID:oai:DiVA.org:oru-92594
  • https://urn.kb.se/resolve?urn=urn:nbn:se:oru:diva-92594URI
  • https://doi.org/10.1103/PhysRevB.103.224413DOI
  • https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-298177URI
  • https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-447947URI

Supplementary language notes

  • Language:English
  • Summary in:English

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  • Subject category:ref swepub-contenttype
  • Subject category:art swepub-publicationtype

Notes

  • Funding Agency:European Research Council (ERC) European Commission 854843-FASTCORR
  • QC 20210629
  • We consider the mapping of tight-binding electronic structure theory to a local spin Hamiltonian, based on the adiabatic approximation for spin degrees of freedom in itinerant-electron systems. Local spin Hamiltonians are introduced in order to describe the energy landscape of small magnetic fluctuations, locally around a given spin configuration. They are designed for the linear response near a given magnetic state and, in general, are insufficient to capture arbitrarily strong deviations of spin configurations from the equilibrium. In order to achieve this mapping, we include a linear term in the local spin Hamiltonian that together with the usual bilinear exchange tensor, produces an improved accuracy of effective magnetic Weiss fields for noncollinear states. We also provide examples from tight-binding electronic structure theory, where our implementation of the calculation of exchange constants is based on constraining fields that stabilize an out-of-equilibrium spin configuration. We check our formalism by means of numerical calculations for iron dimers and chains.

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  • Szilva, AttilaUppsala universitet,Materialteori(Swepub:uu)attsz286 (author)
  • Borisov, VladislavUppsala universitet,Materialteori(Swepub:uu)vlabo277 (author)
  • Pereiro, ManuelUppsala universitet,Materialteori(Swepub:uu)manpe712 (author)
  • Bergman, Anders,1978-Uppsala universitet,Materialteori(Swepub:uu)anber121 (author)
  • Sjöqvist, ErikUppsala universitet,Kvantmateriens teori(Swepub:uu)ersjo299 (author)
  • Delin, Anna,1966-KTH,Materialvetenskap,SeRC - Swedish e-Science Research Centre,KTH Royal Inst Technol, Sch Engn Sci, Dept Appl Phys, Electrum 229, SE-16440 Kista, Sweden; KTH Royal Inst Technol, Swedish E Sci Res Ctr SeRC, SE-10044 Stockholm, Sweden(Swepub:kth)u1hke473 (author)
  • Katsnelson, Mikhail, IInstitute for Molecules and Materials, Radboud University, Nijmegen, The Netherland,Radboud Univ Nijmegen, Inst Mol & Mat, Heyendaalseweg 135, NL-6525 AJ Nijmegen, Netherlands. (author)
  • Eriksson, Olle,1960-Uppsala universitet,Örebro universitet,Institutionen för naturvetenskap och teknik,Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden,Uppsala Univ, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden.;Örebro Univ, Sch Sci & Technol, S-70281 Örebro, Sweden.,Materialteori(Swepub:uu)olleerik (author)
  • Thonig, Danny,1986-Uppsala universitet,Örebro universitet,Institutionen för naturvetenskap och teknik,Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden,Uppsala Univ, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden.;Örebro Univ, Sch Sci & Technol, S-70281 Örebro, Sweden.,Materialteori(Swepub:uu)danth478 (author)
  • Uppsala universitetMaterialteori (creator_code:org_t)

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  • In:Physical Review B: American Physical Society103:222469-99502469-9969

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