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Theory of strongly ...
Theory of strongly correlated electron systems : II. Including correlation effects into electronic structure calculations
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- Lundin, Urban (författare)
- Uppsala universitet,Fysiska institutionen,Teoretisk magnetism,Theoretical Magnetism
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- Sandalov, Igor (författare)
- Uppsala universitet,KTH,Kondenserade materiens teori,Fysiska institutionen,Teoretisk magnetism,Theoretical Magnetism
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- Eriksson, Olle (författare)
- Uppsala universitet,Fysiska institutionen,Teoretisk magnetism,Theoretical Magnetism
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(creator_code:org_t)
- Wiley, 2005
- 2005
- Engelska.
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Ingår i: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 102:6, s. 1046-1055
- 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 have previously shown that a division of the f-shell into two subsystems gives a better understanding of the cohesive properties as well the general behavior of lanthanide systems. In this article, we present numerical computations, using the suggested method. We show that the picture is consistent with most experimental data, e.g., the equilibrium volume and electronic structure in general. Compared with standard energy band calculations and calculations based on the self-interaction correction and LIDA + U, the f-(non-f)-mixing interaction is decreased by spectral weights of the many-body states of the f-ion.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- density functional theory
- strongly correlated electrons
- lanthanides
- band structure calculations
- ground-state properties
- Quantum chemistry
- Kvantkemi
- Condensed matter physics
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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