期刊
PHYSICAL REVIEW B
卷 101, 期 24, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.101.241409
关键词
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资金
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, and Early Career Research Program
- U.S. Department of Energy [DE-AC02-07CH11358]
- U.S. Department of Energy Office of Science User Facility [DE-AC02-05CH11231]
- JSPS KAKENHI [17K05499]
- Grants-in-Aid for Scientific Research [17K05499] Funding Source: KAKEN
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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