Physical Review B
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.
DOE Contract Number(s)
AC02-07CH11358; AC02-05CH11231; 17K05499
Department of Energy Subject Categories
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE
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