Choosing the correct strong correlation correction for U3Si2: influence of magnetism
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- 2019 Choosing the correct strong correlation correction for U3SI2
Accepted author manuscript, 6.04 MB, PDF document
DOI
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 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.
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.
| Original language | English |
|---|---|
| Article number | 151828 |
| Journal | Journal of Nuclear Materials |
| Volume | 527 |
| Early online date | 2 Oct 2019 |
| DOIs | |
| Publication status | Published - 15 Dec 2019 |
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