On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS_3 and CrI_3
arXiv (Cornell University)(2023)
摘要
Hubbard-corrected density-functional theory has proven to be successful in
addressing self-interaction errors in 3D magnetic materials. However, the
effectiveness of this approach for 2D magnetic materials has not been
extensively explored. Here, we use PBEsol+U and its extensions
PBEsol+U+V to investigate the electronic, structural, and
vibrational properties of 2D antiferromagnetic FePS_3 and ferromagnetic
CrI_3, and compare the monolayers with their bulk counterparts. Hubbard
parameters (on-site U and inter-site V) are computed
self-consistently using density-functional perturbation theory, thus avoiding
any empirical assumptions. We show that for FePS_3 the Hubbard corrections
are crucial in obtaining the experimentally observed insulating state with the
correct crystal symmetry, providing also vibrational frequencies in good
agreement with Raman experiments. For ferromagnetic CrI_3, we discuss how a
straightforward application of Hubbard corrections worsens the results and
introduces a spurious separation between spin-majority and minority conduction
bands. Promoting the Hubbard U to be a spin-resolved parameter -
that is, applying different (first-principles) values to the spin-up and
spin-down manifolds - recovers a more physical picture of the electronic bands
and delivers the best comparison with experiments.
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关键词
magnetic monolayers,on-site,inter-site
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