Role of non-locality in exchange-correlation for magnetic 2D van der Waals materials

Y. Lee; Takao Kotani; Liqin Ke

doi:10.1103/PhysRevB.101.241409

paper

Role of non-locality in exchange-correlation for magnetic 2D van der Waals materials

arXiv:2002.12417 · doi:10.1103/PhysRevB.101.241409

Abstract

To obtain accurate independent-particle descriptions for ferromagnetic two-dimensional van der Waals materials, we apply the quasiparticle self-consistent $G W$ (QSGW) method to VI $_{3}$ , CrI $_{3}$ , CrGeTe $_{3}$ , and Fe $_{3}$ GeTe $_{2}$ . 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.

arXiv comment6 pages, 6 figures, Supplemental Material

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