Publication Date

6-5-2020

Department

Ames Laboratory

Campus Units

Ames Laboratory

OSTI ID+

1632179

Report Number

IS-J 10236

DOI

10.1103/PhysRevB.101.241409

Journal Title

Physical Review B

Volume Number

101

Issue Number

24

First Page

241409(R)

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.

DOE Contract Number(s)

AC02-07CH11358; AC02-05CH11231; 17K05499

Language

en

Department of Energy Subject Categories

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE

Publisher

Iowa State University Digital Repository, Ames IA (United States)

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