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

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Choosing the correct strong correlation correction for U3Si2: influence of magnetism. / Liu, Huan; Claisse, Antoine; Middleburgh, Simon et al.
In: Journal of Nuclear Materials, Vol. 527, 151828, 15.12.2019.

Research output: Contribution to journal › Article › peer-review

HarvardHarvard

Liu, H, Claisse, A, Middleburgh, S & Olssen, P 2019, 'Choosing the correct strong correlation correction for U3Si2: influence of magnetism', Journal of Nuclear Materials, vol. 527, 151828. https://doi.org/10.1016/j.jnucmat.2019.151828

APA

Liu, H., Claisse, A., Middleburgh, S., & Olssen, P. (2019). Choosing the correct strong correlation correction for U3Si2: influence of magnetism. Journal of Nuclear Materials, 527, Article 151828. https://doi.org/10.1016/j.jnucmat.2019.151828

CBE

Liu H, Claisse A, Middleburgh S, Olssen P. 2019. Choosing the correct strong correlation correction for U3Si2: influence of magnetism. Journal of Nuclear Materials. 527:Article 151828. https://doi.org/10.1016/j.jnucmat.2019.151828

MLA

Liu, Huan et al. "Choosing the correct strong correlation correction for U3Si2: influence of magnetism". Journal of Nuclear Materials. 2019. 527. https://doi.org/10.1016/j.jnucmat.2019.151828

VancouverVancouver

Liu H, Claisse A, Middleburgh S, Olssen P. Choosing the correct strong correlation correction for U3Si2: influence of magnetism. Journal of Nuclear Materials. 2019 Dec 15;527:151828. Epub 2019 Oct 2. doi: 10.1016/j.jnucmat.2019.151828

Author

Liu, Huan ; Claisse, Antoine ; Middleburgh, Simon et al. / Choosing the correct strong correlation correction for U3Si2: influence of magnetism. In: Journal of Nuclear Materials. 2019 ; Vol. 527.

RIS

TY - JOUR

T1 - Choosing the correct strong correlation correction for U3Si2: influence of magnetism

AU - Liu, Huan

AU - Claisse, Antoine

AU - Middleburgh, Simon

AU - Olssen, Par

PY - 2019/12/15

Y1 - 2019/12/15

N2 - Physical properties of U3Si2 with non-magnetic, ferromagnetic, and antiferromagnetic structures are predicted using DFT+U with Hubbard-U values from 0 to 4 eV. The stability of U3Si2 is compared with its neighbouring phases, U3Si and USi. The results emphasize the importance of magnetism. For non-magnetic 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 withdifferent 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.

AB - Physical properties of U3Si2 with non-magnetic, ferromagnetic, and antiferromagnetic structures are predicted using DFT+U with Hubbard-U values from 0 to 4 eV. The stability of U3Si2 is compared with its neighbouring phases, U3Si and USi. The results emphasize the importance of magnetism. For non-magnetic 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 withdifferent 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.

U2 - 10.1016/j.jnucmat.2019.151828

DO - 10.1016/j.jnucmat.2019.151828

M3 - Article

VL - 527

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

M1 - 151828

ER -