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

[摘要] 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. (C) 2019 The Authors. Published by Elsevier B.V.

[发布日期] 2019-12-15