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 (QSGW) method to , and . QSGW provides a description of the nonlocal exchange-correlation term in the one-particle Hamiltonian. The nonlocal term is important not only as the of density functional theory but also for differentiating occupied and unoccupied states in semiconductors. Finally, we show the limitations of in mimicking QSGW.
- Authors:
-
- Ames Lab., Ames, IA (United States)
- 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; TRN: US2201085
- 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.
Lee, Y., Kotani, Takao, & Ke, Liqin. Role of nonlocality in exchange correlation for magnetic two-dimensional van der Waals materials. United States. https://doi.org/10.1103/PhysRevB.101.241409
Lee, Y., Kotani, Takao, and Ke, Liqin. Fri .
"Role of nonlocality in exchange correlation for magnetic two-dimensional van der Waals materials". United States. https://doi.org/10.1103/PhysRevB.101.241409. https://www.osti.gov/servlets/purl/1632179.
@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}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
VI 3 —a New Layered Ferromagnetic Semiconductor
journal, March 2019
- Kong, Tai; Stolze, Karoline; Timmons, Erik I.
- Advanced Materials, Vol. 31, Issue 17
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Spin Direction-Controlled Electronic Band Structure in Two-Dimensional Ferromagnetic CrI 3
journal, May 2018
- Jiang, Peiheng; Li, Lei; Liao, Zhaoliang
- Nano Letters, Vol. 18, Issue 6
Single-layer metal halides MX 2 (X = Cl, Br, I): stability and tunable magnetism from first principles and Monte Carlo simulations
journal, January 2017
- Kulish, Vadym V.; Huang, Wei
- Journal of Materials Chemistry C, Vol. 5, Issue 34
Electronic structure of ferromagnetic semiconductor by angle-resolved photoemission spectroscopy
journal, September 2018
- Li, Y. F.; Wang, W.; Guo, W.
- Physical Review B, Vol. 98, Issue 12
Finite electric-field approach to evaluate the vertex correction for the screened Coulomb interaction in the quasiparticle self-consistent method
journal, May 2020
- Sakakibara, Hirofumi; Kotani, Takao; Obata, Masao
- Physical Review B, Vol. 101, Issue 20
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
journal, August 2014
- Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni
- Computer Physics Communications, Vol. 185, Issue 8
Screened hybrid functional applied to 3 3 transition-metal perovskites La O ( = Sc–Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties
journal, December 2012
- He, Jiangang; Franchini, Cesare
- Physical Review B, Vol. 86, Issue 23
wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008
- Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su
- Computer Physics Communications, Vol. 178, Issue 9
When Density Functional Approximations Meet Iron Oxides
journal, September 2016
- Meng, Yu; Liu, Xing-Wu; Huo, Chun-Fang
- Journal of Chemical Theory and Computation, Vol. 12, Issue 10
Strong Renormalization of the Electronic Band Gap due to Lattice Polarization in the Formalism
journal, May 2013
- Botti, Silvana; Marques, Miguel A. L.
- Physical Review Letters, Vol. 110, Issue 22
Re-examination of half-metallic ferromagnetism for doped LaMnO 3 in a quasiparticle self-consistent GW method
journal, June 2009
- Kotani, Takao; Kino, Hiori
- Journal of Physics: Condensed Matter, Vol. 21, Issue 26
Coupling of Crystal Structure and Magnetism in the Layered, Ferromagnetic Insulator CrI 3
journal, January 2015
- McGuire, Michael A.; Dixit, Hemant; Cooper, Valentino R.
- Chemistry of Materials, Vol. 27, Issue 2
Bulk properties of the van der Waals hard ferromagnet
journal, January 2019
- Son, Suhan; Coak, Matthew J.; Lee, Nahyun
- Physical Review B, Vol. 99, Issue 4
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986
- Hybertsen, Mark S.; Louie, Steven G.
- Physical Review B, Vol. 34, Issue 8, p. 5390-5413
Correlated metals and the method
journal, April 2003
- Petukhov, A. G.; Mazin, I. I.; Chioncel, L.
- Physical Review B, Vol. 67, Issue 15
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995
- Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J.
- Physical Review B, Vol. 52, Issue 8
CrXTe 3 (X = Si, Ge) nanosheets: two dimensional intrinsic ferromagnetic semiconductors
journal, January 2014
- Li, Xingxing; Yang, Jinlong
- Journal of Materials Chemistry C, Vol. 2, Issue 34
Quasiparticle self-consistent GW study of cuprates: electronic structure, model parameters and the two-band theory for Tc
journal, July 2015
- Jang, Seung Woo; Kotani, Takao; Kino, Hiori
- Scientific Reports, Vol. 5, Issue 1
Crystallographic, magnetic and electronic structures of a new layered ferromagnetic compound Cr 2 Ge 2 Te 6
journal, January 1995
- Carteaux, V.; Brunet, D.; Ouvrard, G.
- Journal of Physics: Condensed Matter, Vol. 7, Issue 1
Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals
journal, August 2014
- Janthon, Patanachai; Luo, Sijie (Andy); Kozlov, Sergey M.
- Journal of Chemical Theory and Computation, Vol. 10, Issue 9
Large magneto-optical effects and magnetic anisotropy energy in two-dimensional
journal, September 2018
- Fang, Yimei; Wu, Shunqing; Zhu, Zi-Zhong
- Physical Review B, Vol. 98, Issue 12
Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections
journal, December 2007
- Shishkin, M.; Marsman, M.; Kresse, G.
- Physical Review Letters, Vol. 99, Issue 24
Unusual Dirac half-metallicity with intrinsic ferromagnetism in vanadium trihalide monolayers
journal, January 2016
- He, Junjie; Ma, Shuangying; Lyu, Pengbo
- Journal of Materials Chemistry C, Vol. 4, Issue 13
Van der Waals engineering of ferromagnetic semiconductor heterostructures for spin and valleytronics
journal, May 2017
- Zhong, Ding; Seyler, Kyle L.; Linpeng, Xiayu
- Science Advances, Vol. 3, Issue 5
All-electron quasiparticle self-consistent band structures for including lattice polarization corrections in different phases
journal, January 2018
- Bhandari, Churna; van Schilgaarde, Mark; Kotani, Takao
- Physical Review Materials, Vol. 2, Issue 1
Atomic scale electronic structure of the ferromagnetic semiconductor Cr2Ge2Te6
journal, July 2018
- Hao, Zhenqi; Li, Haiwei; Zhang, Shunhong
- Science Bulletin, Vol. 63, Issue 13
Magnetization, Resonance, and Optical Properties of the Ferromagnet CrI 3
journal, March 1965
- Dillon, J. F.; Olson, C. E.
- Journal of Applied Physics, Vol. 36, Issue 3
Microscopic understanding of magnetic interactions in bilayer
journal, March 2019
- Jang, Seung Woo; Jeong, Min Yong; Yoon, Hongkee
- Physical Review Materials, Vol. 3, Issue 3
Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals
journal, April 2017
- Gong, Cheng; Li, Lin; Li, Zhenglu
- Nature, Vol. 546, Issue 7657
Gate-tunable room-temperature ferromagnetism in two-dimensional Fe3GeTe2
journal, October 2018
- Deng, Yujun; Yu, Yijun; Song, Yichen
- Nature, Vol. 563, Issue 7729
Stacking-Dependent Magnetism in Bilayer CrI 3
journal, November 2018
- Sivadas, Nikhil; Okamoto, Satoshi; Xu, Xiaodong
- Nano Letters, Vol. 18, Issue 12
Coulomb-interaction effect on the two-dimensional electronic structure of the van der Waals ferromagnet
journal, April 2019
- Suzuki, M.; Gao, B.; Koshiishi, K.
- Physical Review B, Vol. 99, Issue 16
Fe3GeTe2 and Ni3GeTe2 – Two New Layered Transition-Metal Compounds: Crystal Structures, HRTEM Investigations, and Magnetic and Electrical Properties
journal, April 2006
- Deiseroth, Hans-Jörg; Aleksandrov, Krasimir; Reiner, Christof
- European Journal of Inorganic Chemistry, Vol. 2006, Issue 8
Quasiparticle Self-Consistent Theory
journal, June 2006
- van Schilfgaarde, M.; Kotani, Takao; Faleev, S.
- Physical Review Letters, Vol. 96, Issue 22
The GW method
journal, March 1998
- Aryasetiawan, F.; Gunnarsson, O.
- Reports on Progress in Physics, Vol. 61, Issue 3
Ferromagnetic van der Waals Crystal VI 3
journal, March 2019
- Tian, Shangjie; Zhang, Jian-Feng; Li, Chenghe
- Journal of the American Chemical Society, Vol. 141, Issue 13
Accurate energy bands calculated by the hybrid quasiparticle self-consistent GW method implemented in the ecalj package
journal, March 2016
- Deguchi, Daiki; Sato, Kazunori; Kino, Hiori
- Japanese Journal of Applied Physics, Vol. 55, Issue 5
Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit
journal, June 2017
- Huang, Bevin; Clark, Genevieve; Navarro-Moratalla, Efrén
- Nature, Vol. 546, Issue 7657
Electronic structure and magnetic ordering of the semiconducting chromium trihalides CrCl 3 , CrBr 3 , and CrI 3
journal, March 2011
- Wang, H.; Eyert, V.; Schwingenschlögl, U.
- Journal of Physics: Condensed Matter, Vol. 23, Issue 11
Ab Initio Prediction of Conduction Band Spin Splitting in Zinc Blende Semiconductors
journal, March 2006
- Chantis, Athanasios N.; van Schilfgaarde, Mark; Kotani, Takao
- Physical Review Letters, Vol. 96, Issue 8
Quasiparticle self-consistent method: A basis for the independent-particle approximation
journal, October 2007
- Kotani, Takao; van Schilfgaarde, Mark; Faleev, Sergey V.
- Physical Review B, Vol. 76, Issue 16
Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections
journal, October 2016
- Kutepov, Andrey L.
- Physical Review B, Vol. 94, Issue 15
Quasiparticle Self-Consistent GW Method Based on the Augmented Plane-Wave and Muffin-Tin Orbital Method
journal, September 2014
- Kotani, Takao
- Journal of the Physical Society of Japan, Vol. 83, Issue 9
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
journal, February 2018
- Mounet, Nicolas; Gibertini, Marco; Schwaller, Philippe
- Nature Nanotechnology, Vol. 13, Issue 3
Calculating critical temperatures for ferromagnetic order in two-dimensional materials
journal, December 2018
- Torelli, Daniele; Olsen, Thomas
- 2D Materials, Vol. 6, Issue 1
On the origin of magnetic anisotropy in two dimensional CrI 3
journal, June 2017
- Lado, J. L.; Fernández-Rossier, J.
- 2D Materials, Vol. 4, Issue 3
A ferromagnetic insulating substrate for the epitaxial growth of topological insulators
journal, September 2013
- Ji, Huiwen; Stokes, R. A.; Alegria, L. D.
- Journal of Applied Physics, Vol. 114, Issue 11
Electronic structure and magnetic properties of few-layer Cr 2 Ge 2 Te 6 : the key role of nonlocal electron–electron interaction effects
journal, September 2019
- Menichetti, Guido; Calandra, Matteo; Polini, Marco
- 2D Materials, Vol. 6, Issue 4
Tunable magnetic topological insulating phases in monolayer
journal, October 2018
- Baidya, Santu; Yu, Jaejun; Kim, Choong H.
- Physical Review B, Vol. 98, Issue 15