Stacking-Dependent Magnetism in Bilayer CrI3

Sivadas, Nikhil; Okamoto, Satoshi; Xu, Xiaodong; Fennie, Craig. J.; Xiao, Di

doi:10.1021/acs.nanolett.8b03321

Title: Stacking-Dependent Magnetism in Bilayer CrI₃

Journal Article · Thu Nov 08 00:00:00 EST 2018 · Nano Letters

DOI:https://doi.org/10.1021/acs.nanolett.8b03321· OSTI ID:1488712

^[1];

^[2]; Xu, Xiaodong ^[3]; Fennie, Craig. J. ^[1]; Xiao, Di ^[4]

Cornell Univ., Ithaca, NY (United States). School of Applied and Engineering Physics
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Univ. of Washington, Seattle, WA (United States). Dept. of Physics, and Dept. of Materials Science and Engineering
Carnegie Mellon Univ., Pittsburgh, PA (United States). Dept. of Physics

Here we report the connection between the stacking order and magnetic properties of bilayer CrI₃ using first-principles calculations. We show that the stacking order defines the magnetic ground state. By changing the interlayer stacking order, one can tune the interlayer exchange interaction between antiferromagnetic and ferromagnetic. To measure the predicted stacking-dependent magnetism, we propose using linear magnetoelectric effect. Our results not only gives a possible explanation for the observed antiferromagnetism in bilayer CrI₃ but also have direct implications in heterostructures made of two-dimensional magnets.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Programmable Quantum Materials (Pro-QM); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1488712

Journal Information:: Nano Letters, Vol. 18, Issue 12; ISSN 1530-6984

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 339 works

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References (43)

Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit Huang, Bevin; Clark, Genevieve; Navarro-Moratalla, Efrén Nature, Vol. 546, Issue 7657 https://doi.org/10.1038/nature22391	journal	June 2017
Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals Gong, Cheng; Li, Lin; Li, Zhenglu Nature, Vol. 546, Issue 7657 https://doi.org/10.1038/nature22060	journal	April 2017
Electric field effect in multilayer Cr ₂ Ge ₂ Te ₆ : a ferromagnetic 2D material Xing, Wenyu; Chen, Yangyang; Odenthal, Patrick M. 2D Materials, Vol. 4, Issue 2 https://doi.org/10.1088/2053-1583/aa7034	journal	May 2017
Ising-Type Magnetic Ordering in Atomically Thin FePS ₃ Lee, Jae-Ung; Lee, Sungmin; Ryoo, Ji Hoon Nano Letters, Vol. 16, Issue 12 https://doi.org/10.1021/acs.nanolett.6b03052	journal	November 2016
Ligand-field helical luminescence in a 2D ferromagnetic insulator Seyler, Kyle L.; Zhong, Ding; Klein, Dahlia R. Nature Physics, Vol. 14, Issue 3 https://doi.org/10.1038/s41567-017-0006-7	journal	December 2017
Charge-Spin Correlation in van der Waals Antiferromagnet ${NiPS}_{3}$ Kim, So Yeun; Kim, Tae Yun; Sandilands, Luke J. Physical Review Letters, Vol. 120, Issue 13 https://doi.org/10.1103/PhysRevLett.120.136402	journal	March 2018
Critical behavior of two-dimensional intrinsically ferromagnetic semiconductor CrI ₃ Lin, G. T.; Luo, X.; Chen, F. C. Applied Physics Letters, Vol. 112, Issue 7 https://doi.org/10.1063/1.5019286	journal	February 2018
Raman Spectroscopy, Photocatalytic Degradation, and Stabilization of Atomically Thin Chromium Tri-iodide Shcherbakov, Dmitry; Stepanov, Petr; Weber, Daniel Nano Letters, Vol. 18, Issue 7 https://doi.org/10.1021/acs.nanolett.8b01131	journal	June 2018
Strong room-temperature ferromagnetism in VSe2 monolayers on van der Waals substrates Bonilla, Manuel; Kolekar, Sadhu; Ma, Yujing Nature Nanotechnology, Vol. 13, Issue 4 https://doi.org/10.1038/s41565-018-0063-9	journal	February 2018
Giant tunneling magnetoresistance in spin-filter van der Waals heterostructures Song, Tiancheng; Cai, Xinghan; Tu, Matisse Wei-Yuan Science, Vol. 360, Issue 6394 https://doi.org/10.1126/science.aar4851	journal	May 2018
Probing magnetism in 2D van der Waals crystalline insulators via electron tunneling Klein, D. R.; MacNeill, D.; Lado, J. L. Science, Vol. 360, Issue 6394 https://doi.org/10.1126/science.aar3617	journal	May 2018
Very large tunneling magnetoresistance in layered magnetic semiconductor CrI3 Wang, Zhe; Gutiérrez-Lezama, Ignacio; Ubrig, Nicolas Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04953-8	journal	June 2018
Gate-Controllable Magneto-optic Kerr Effect in Layered Collinear Antiferromagnets Sivadas, Nikhil; Okamoto, Satoshi; Xiao, Di Physical Review Letters, Vol. 117, Issue 26 https://doi.org/10.1103/PhysRevLett.117.267203	journal	December 2016
Electric-field switching of two-dimensional van der Waals magnets Jiang, Shengwei; Shan, Jie; Mak, Kin Fai Nature Materials, Vol. 17, Issue 5 https://doi.org/10.1038/s41563-018-0040-6	journal	March 2018
Electrical control of 2D magnetism in bilayer CrI3 Huang, Bevin; Clark, Genevieve; Klein, Dahlia R. Nature Nanotechnology, Vol. 13, Issue 7 https://doi.org/10.1038/s41565-018-0121-3	journal	April 2018
Controlling magnetism in 2D CrI3 by electrostatic doping Jiang, Shengwei; Li, Lizhong; Wang, Zefang Nature Nanotechnology, Vol. 13, Issue 7 https://doi.org/10.1038/s41565-018-0135-x	journal	May 2018
Structural Properties of Chromium(III) Iodide and Some Chromium(III) Mixed Halides Handy, L. L.; Gregory, N. W. Journal of the American Chemical Society, Vol. 74, Issue 4 https://doi.org/10.1021/ja01124a009	journal	February 1952
Tip-force induced surface corrugation in layered transition metal trichlorides MCl3 (MRu, Mo, Rh, Ir) Bengel, H.; Cantow, H. -J; Magonov, S. N. Surface Science, Vol. 343, Issue 1-2 https://doi.org/10.1016/0039-6028(95)00733-4	journal	December 1995
Magnetic ground state of semiconducting transition-metal trichalcogenide monolayers Sivadas, Nikhil; Daniels, Matthew W.; Swendsen, Robert H. Physical Review B, Vol. 91, Issue 23 https://doi.org/10.1103/PhysRevB.91.235425	journal	June 2015
High-temperature magnetostructural transition in van der Waals-layered $α − {MoCl}_{3}$ McGuire, Michael A.; Yan, Jiaqiang; Lampen-Kelley, Paula Physical Review Materials, Vol. 1, Issue 6 https://doi.org/10.1103/PhysRevMaterials.1.064001	journal	November 2017
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Coupling of Crystal Structure and Magnetism in the Layered, Ferromagnetic Insulator CrI ₃ McGuire, Michael A.; Dixit, Hemant; Cooper, Valentino R. Chemistry of Materials, Vol. 27, Issue 2 https://doi.org/10.1021/cm504242t	journal	January 2015
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Physical Review B, Vol. 52, Issue 8 https://doi.org/10.1103/PhysRevB.52.R5467	journal	August 1995
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Tkatchenko, Alexandre; Scheffler, Matthias Physical Review Letters, Vol. 102, Issue 7 https://doi.org/10.1103/PhysRevLett.102.073005	journal	February 2009
ISODISPLACE : a web-based tool for exploring structural distortions Campbell, Branton J.; Stokes, Harold T.; Tanner, David E. Journal of Applied Crystallography, Vol. 39, Issue 4 https://doi.org/10.1107/S0021889806014075	journal	July 2006
Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride Marom, Noa; Bernstein, Jonathan; Garel, Jonathan Physical Review Letters, Vol. 105, Issue 4 https://doi.org/10.1103/PhysRevLett.105.046801	journal	July 2010
Stacking in Bulk and Bilayer Hexagonal Boron Nitride Constantinescu, Gabriel; Kuc, Agnieszka; Heine, Thomas Physical Review Letters, Vol. 111, Issue 3 https://doi.org/10.1103/PhysRevLett.111.036104	journal	July 2013
Barriers to motion and rotation of graphene layers based on measurements of shear mode frequencies Popov, Andrey M.; Lebedeva, Irina V.; Knizhnik, Andrey A. Chemical Physics Letters, Vol. 536 https://doi.org/10.1016/j.cplett.2012.03.082	journal	May 2012
Valley magnetoelectricity in single-layer MoS2 Lee, Jieun; Wang, Zefang; Xie, Hongchao Nature Materials, Vol. 16, Issue 9 https://doi.org/10.1038/nmat4931	journal	July 2017
Moiré band model and band gaps of graphene on hexagonal boron nitride Jung, Jeil; Laksono, Evan; DaSilva, Ashley M. Physical Review B, Vol. 96, Issue 8 https://doi.org/10.1103/PhysRevB.96.085442	journal	August 2017
Theory of the Role of Covalence in the Perovskite-Type Manganites $[La, M (II)] Mn O_{3}$ Goodenough, John B. Physical Review, Vol. 100, Issue 2 https://doi.org/10.1103/PhysRev.100.564	journal	October 1955
An interpretation of the magnetic properties of the perovskite-type mixed crystals La1−xSrxCoO3−λ Goodenough, John B. Journal of Physics and Chemistry of Solids, Vol. 6, Issue 2-3 https://doi.org/10.1016/0022-3697(58)90107-0	journal	August 1958
Superexchange interaction and symmetry properties of electron orbitals Kanamori, Junjiro Journal of Physics and Chemistry of Solids, Vol. 10, Issue 2-3 https://doi.org/10.1016/0022-3697(59)90061-7	journal	July 1959
Magnetic structures of the high-pressure modifications of CoMoO4 and CuMoO4 Ehrenberg, H.; Wiesmann, M.; Garcia-Jaca, J. Journal of Magnetism and Magnetic Materials, Vol. 182, Issue 1-2 https://doi.org/10.1016/S0304-8853(97)01008-1	journal	February 1998
Antiferromagnetism. Theory of Superexchange Interaction Anderson, P. W. Physical Review, Vol. 79, Issue 2 https://doi.org/10.1103/PhysRev.79.350	journal	July 1950
Maximally localized generalized Wannier functions for composite energy bands Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 56, Issue 20 https://doi.org/10.1103/PhysRevB.56.12847	journal	November 1997
Maximally localized Wannier functions for entangled energy bands Souza, Ivo; Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 65, Issue 3 https://doi.org/10.1103/PhysRevB.65.035109	journal	December 2001
wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su Computer Physics Communications, Vol. 178, Issue 9 https://doi.org/10.1016/j.cpc.2007.11.016	journal	May 2008
Hofstadter’s butterfly and the fractal quantum Hall effect in moiré superlattices Dean, C. R.; Wang, L.; Maher, P. Nature, Vol. 497, Issue 7451 https://doi.org/10.1038/nature12186	journal	May 2013
Ab initio theory of moiré superlattice bands in layered two-dimensional materials Jung, Jeil; Raoux, Arnaud; Qiao, Zhenhua Physical Review B, Vol. 89, Issue 20 https://doi.org/10.1103/PhysRevB.89.205414	journal	May 2014
Unconventional superconductivity in magic-angle graphene superlattices Cao, Yuan; Fatemi, Valla; Fang, Shiang Nature, Vol. 556, Issue 7699 https://doi.org/10.1038/nature26160	journal	March 2018

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