Choosing the correct strong correlation correction for U3Si2: Influence of magnetism

Choosing the correct strong correlation correction for U3Si2 : Influence of magnetism

Claisse, Antoine (författare): Westinghouse Elect Sweden, SE-72163 Vasteras, Sweden.

Middleburgh, Simon C. (författare): Bangor Univ, Nucl Futures Inst, Bangor LL57 2DG, Gwynedd, Wales.

(creator_code:org_t)

Elsevier, 2019
2019
Engelska.
Ingår i: Journal of Nuclear Materials. - : Elsevier. - 0022-3115 .- 1873-4820. ; 527

Relaterad länk:: https://doi.org/10.1...; visa fler...; https://urn.kb.se/re...; https://doi.org/10.1...; visa färre...

Abstract Ämnesord

Stäng

Physical properties of U3Si2 with non-magnetic, ferromagnetic, and anti-ferromagnetic structures are predicted using DFT + U with Hubbard-U values from 0 to 4 eV. The stability of U3Si2 is compared with its neighboring phases, U3Si and USi. The results emphasize the importance of magnetism. For nonmagnetic U3Si2 a very large Hubbard-U value is required to accurately reproduce the physical constants. However, from the electronic structure of the studied magnetic states with different Hubbard-U values, it is clear that it is incorrect to use a non-magnetic model for paramagnetic U3Si2 because of the resulting nearly zero occupation of f-electrons.

Av författaren/redakt...: Liu, Huan; Claisse, Antoine; Middleburgh, Sim ...; Olsson, Pär

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