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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]
  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.
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
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.
@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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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
  • DOI: 10.1002/adma.201808074

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
  • DOI: 10.1103/PhysRevLett.77.3865

Spin Direction-Controlled Electronic Band Structure in Two-Dimensional Ferromagnetic CrI 3
journal, May 2018


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
  • DOI: 10.1039/C7TC02664A

Electronic structure of ferromagnetic semiconductor CrGeTe 3 by angle-resolved photoemission spectroscopy
journal, September 2018


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
  • DOI: 10.1016/j.cpc.2014.05.003

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
  • DOI: 10.1016/j.cpc.2007.11.016

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
  • DOI: 10.1021/acs.jctc.6b00640

Strong Renormalization of the Electronic Band Gap due to Lattice Polarization in the G W Formalism
journal, May 2013


Re-examination of half-metallic ferromagnetism for doped LaMnO 3 in a quasiparticle self-consistent GW method
journal, June 2009


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
  • DOI: 10.1021/cm504242t

Bulk properties of the van der Waals hard ferromagnet VI 3
journal, January 2019


Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986


Correlated metals and the LDA + U method
journal, April 2003


Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995


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
  • DOI: 10.1039/C4TC01193G

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
  • DOI: 10.1038/srep12050

Crystallographic, magnetic and electronic structures of a new layered ferromagnetic compound Cr 2 Ge 2 Te 6
journal, January 1995


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
  • DOI: 10.1021/ct500532v

Large magneto-optical effects and magnetic anisotropy energy in two-dimensional Cr 2 Ge 2 Te 6
journal, September 2018


Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections
journal, December 2007


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
  • DOI: 10.1039/C6TC00409A

Van der Waals engineering of ferromagnetic semiconductor heterostructures for spin and valleytronics
journal, May 2017


All-electron quasiparticle self-consistent GW band structures for SrTiO 3 including lattice polarization corrections in different phases
journal, January 2018


Atomic scale electronic structure of the ferromagnetic semiconductor Cr2Ge2Te6
journal, July 2018


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
  • DOI: 10.1063/1.1714194

Microscopic understanding of magnetic interactions in bilayer CrI 3
journal, March 2019


Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals
journal, April 2017


Gate-tunable room-temperature ferromagnetism in two-dimensional Fe3GeTe2
journal, October 2018


Stacking-Dependent Magnetism in Bilayer CrI 3
journal, November 2018


Coulomb-interaction effect on the two-dimensional electronic structure of the van der Waals ferromagnet C r 2 G e 2 T e 6
journal, April 2019


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
  • DOI: 10.1002/ejic.200501020

Quasiparticle Self-Consistent G W Theory
journal, June 2006


The GW method
journal, March 1998


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
  • DOI: 10.1021/jacs.8b13584

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
  • DOI: 10.7567/JJAP.55.051201

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
  • DOI: 10.1038/nature22391

Electronic structure and magnetic ordering of the semiconducting chromium trihalides CrCl 3 , CrBr 3 , and CrI 3
journal, March 2011


Ab Initio Prediction of Conduction Band Spin Splitting in Zinc Blende Semiconductors
journal, March 2006


Quasiparticle self-consistent G W method: A basis for the independent-particle approximation
journal, October 2007


Quasiparticle Self-Consistent GW Method Based on the Augmented Plane-Wave and Muffin-Tin Orbital Method
journal, September 2014


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
  • DOI: 10.1038/s41565-017-0035-5

Calculating critical temperatures for ferromagnetic order in two-dimensional materials
journal, December 2018


On the origin of magnetic anisotropy in two dimensional CrI 3
journal, June 2017


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
  • DOI: 10.1063/1.4822092

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


Tunable magnetic topological insulating phases in monolayer CrI 3
journal, October 2018