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

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. Finally, we show the limitations of DFT + U in mimicking QSGW.

Authors:
 [1];  [2]; ORCiD logo [1]
+ Show Author Affiliations
  1. Ames Lab., Ames, IA (United States)
  2. Tottori Univ. (Japan)
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; Japan Society for the Promotion of Science (JSPS)
OSTI Identifier:
1632179
Report Number(s):
IS-J-10,236
Journal ID: ISSN 2469-9950; PRBMDO
Grant/Contract Number:  
AC02-07CH11358; AC02-05CH11231; 17K05499
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 101; Journal Issue: 24; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE

Citation Formats

Lee, Y., Kotani, Takao, and Ke, Liqin. Role of nonlocality in exchange correlation for magnetic two-dimensional van der Waals materials. United States: N. p., 2020. Web. doi:10.1103/PhysRevB.101.241409.
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Lee, Y., Kotani, Takao, & Ke, Liqin. Role of nonlocality in exchange correlation for magnetic two-dimensional van der Waals materials. United States. doi:https://doi.org/10.1103/PhysRevB.101.241409
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Lee, Y., Kotani, Takao, and Ke, Liqin. Fri . "Role of nonlocality in exchange correlation for magnetic two-dimensional van der Waals materials". United States. doi:https://doi.org/10.1103/PhysRevB.101.241409.
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@article{osti_1632179,
title = {Role of nonlocality in exchange correlation for magnetic two-dimensional van der Waals materials},
author = {Lee, Y. and Kotani, Takao and Ke, Liqin},
abstractNote = {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. Finally, we show the limitations of DFT+U in mimicking QSGW.},
doi = {10.1103/PhysRevB.101.241409},
journal = {Physical Review B},
number = 24,
volume = 101,
place = {United States},
year = {2020},
month = {6}
}
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DOI:  https://doi.org/10.1103/PhysRevB.101.241409
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