Role of nonlocality in exchange correlation for magnetic two-dimensional van der Waals materials

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2020-06-05
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Lee, Yongbin
Kotani, Takao
Ke, Liqin
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Abstract

To obtain accurate independent-particle descriptions for ferromagnetic two-dimensional van der Waals materials, we apply the quasiparticle self-consistent GW (QSGW) method to VI3, CrI3, CrGeTe3, and Fe3GeTe2. QSGW provides a description of the nonlocal exchange-correlation term in the one-particle Hamiltonian. The nonlocal term is important not only as the U of density functional theory (DFT) + U but also for differentiating occupied and unoccupied states in semiconductors. We show the limitations of DFT + U in mimicking QSGW.

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IS-J 10236
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Ames Laboratory
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article
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