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Ab initio electroni...
Ab initio electronic structure calculations of correlated systems : An EMTO-DMFT approach
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Chioncel, L. (författare)
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- Vitos, Levente (författare)
- KTH,Materialvetenskap
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Abrikosov, I. A. (författare)
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Kollar, J. (författare)
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Katsnelson, M. I. (författare)
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Lichtenstein, A. I. (författare)
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(creator_code:org_t)
- 2003
- 2003
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 67:23
- Relaterad länk:
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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
- We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact muffin-tin orbital approach, meanwhile the DMFT uses a perturbation scheme that includes the T matrix with fluctuation exchange approximation. The current LSDA+DMFT implementation fulfills both self-energy and charge self-consistency requirements. We present results on the electronic structure calculations for bulk 3d transition metals (Cr, Fe, and Ni) and for Fe/Cr magnetic multilayers. The latter demonstrates the importance of the correlation effects for the properties of magnetic heterostructures.
Nyckelord
- coherent-potential approximation
- first-principles calculations
- mean-field theory
- band-structure
- resolved photoemission
- fe/cr superlattices
- interlayer exchange
- magnetic-properties
- lda++ approach
- ni
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