Electronic structure and magnetism of transition metal dihalides: Bulk to monolayer

Botana, Antia S.; Norman, M. R.

doi:10.1103/PhysRevMaterials.3.044001

Title: Electronic structure and magnetism of transition metal dihalides: Bulk to monolayer

Abstract

Based on first-principles calculations, the evolution of the electronic and magnetic properties of transition metal dihalides MX₂ (M=V, Mn, Fe, Co, Ni; X = Cl, Br, I) is analyzed from the bulk to the monolayer limit. A variety of magnetic ground states is obtained as a result of the competition between direct exchange and superexchange. The results predict that FeX₂, NiX₂, CoCl₂, and CoBr₂ monolayers are ferromagnetic insulators with sizable magnetocrystalline anisotropies. This makes them ideal candidates for robust ferromagnetism at the single-layer level. Furthermore our results highlight the importance of spin-orbit coupling to obtain the correct ground state in these materials.

Authors:

Botana, Antia S. ^[1]; Norman, M. R. ^[2]

Arizona State Univ., Tempe, AZ (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Publication Date:: Mon Apr 08 00:00:00 EDT 2019

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

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

OSTI Identifier:: 1505832

Alternate Identifier(s):: OSTI ID: 1505659

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 3; Journal Issue: 4; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Botana, Antia S., and Norman, M. R. Electronic structure and magnetism of transition metal dihalides: Bulk to monolayer.  United States: N. p., 2019. 
Web.  doi:10.1103/PhysRevMaterials.3.044001.

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                    Botana, Antia S., & Norman, M. R. Electronic structure and magnetism of transition metal dihalides: Bulk to monolayer.  United States.  https://doi.org/10.1103/PhysRevMaterials.3.044001

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                    Botana, Antia S., and Norman, M. R. Mon .  
"Electronic structure and magnetism of transition metal dihalides: Bulk to monolayer".  United States.  https://doi.org/10.1103/PhysRevMaterials.3.044001.  https://www.osti.gov/servlets/purl/1505832.

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@article{osti_1505832,

  title        = {Electronic structure and magnetism of transition metal dihalides: Bulk to monolayer},

  author       = {Botana, Antia S. and Norman, M. R.},

  abstractNote = {Based on first-principles calculations, the evolution of the electronic and magnetic properties of transition metal dihalides MX2 (M=V, Mn, Fe, Co, Ni; X = Cl, Br, I) is analyzed from the bulk to the monolayer limit. A variety of magnetic ground states is obtained as a result of the competition between direct exchange and superexchange. The results predict that FeX2, NiX2, CoCl2, and CoBr2 monolayers are ferromagnetic insulators with sizable magnetocrystalline anisotropies. This makes them ideal candidates for robust ferromagnetism at the single-layer level. Furthermore our results highlight the importance of spin-orbit coupling to obtain the correct ground state in these materials.},

  doi          = {10.1103/PhysRevMaterials.3.044001},

  journal      = {Physical Review Materials},

  number       = 4,

  volume       = 3,

  place        = {United States},

  year         = {Mon Apr 08 00:00:00 EDT 2019},

  month        = {Mon Apr 08 00:00:00 EDT 2019}

}

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Title: Electronic structure and magnetism of transition metal dihalides: Bulk to monolayer

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Neutron Diffraction Investigations of the Magnetic Ordering in Fe Br 2 , Co Br 2 , Fe Cl 2 , and Co Cl 2 journal, January 1959

Antiferromagnetism. The Triangular Ising Net journal, July 1950

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

Single-layer metal halides MX 2 (X = Cl, Br, I): stability and tunable magnetism from first principles and Monte Carlo simulations journal, January 2017

Neutron Scattering Study of the Triangular-Lattice Antiferromagnet VBr 2 journal, January 1985

Evidence of the Existence of Magnetism in Pristine VX 2 Monolayers (X = S, Se) and Their Strain-Induced Tunable Magnetic Properties journal, January 2012

Neutron Diffraction Investigation of the Magnetic Order in Mn I 2 journal, March 1962

Robust half-metallicities and perfect spin transport properties in 2D transition metal dichlorides journal, January 2018

Magnetoelectric responses induced by domain rearrangement and spin structural change in triangular-lattice helimagnets NiI 2 and CoI 2 journal, January 2013

Theory of orbital moment collapse under pressure in FeI 2 journal, September 2003

Multiferroicity in NiBr 2 with long-wavelength cycloidal spin structure on a triangular lattice journal, August 2011

Magnetic Properties of Fe Cl 2 in Zero Field. I. Excitations journal, April 1972

Neutron diffraction study of the commensurate and incommensurate magnetic structures of NiBr2 journal, July 1980

Magnetic-Field Induced Competition of Two Multiferroic Orders in a Triangular-Lattice Helimagnet MnI 2 journal, April 2011

Electrical control of 2D magnetism in bilayer CrI3 journal, April 2018

Experimental Study of New Type Phase Transition in Triangular Lattice Antiferromagnet VCl 2 journal, November 1987

First-order magnetic transition in CoI2 journal, February 1992

Crystal and Magnetic Structures in Layered, Transition Metal Dihalides and Trihalides journal, April 2017

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

Study of Frustration Effects in Two-Dimensional Triangular Lattice Antiferromagnets–Neutron Powder Diffraction Study of VX 2 , X≡Cl, Br and I journal, May 1983

Magnetic behaviour of vanadium +II in one- and two-dimensional systems journal, January 1977

Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit journal, June 2017

Magnetic structures and properties of VI2 journal, May 1979

The theory of equilibrium critical phenomena journal, July 1967

Electric field effect in multilayer Cr 2 Ge 2 Te 6 : a ferromagnetic 2D material journal, May 2017

Two-Dimensional Intrinsic Half-Metals With Large Spin Gaps journal, August 2017

Magnetism in two-dimensional van der Waals materials journal, October 2018

Neutron Diffraction Study of the Magnetic Properties of Mn Br 2 journal, May 1958

Magnetic structure of FeI2 by neutron diffraction experiments journal, January 1974

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds journal, February 2018

Stable half-metallic monolayers of FeCl 2 journal, May 2015

Manifestation of long-range ordered state in layered VX 2 (X = Cl, Br, I) systems journal, October 2013

The theory of equilibrium critical phenomena journal, January 1968

Magnonic quantum spin Hall state in the zigzag and stripe phases of the antiferromagnetic honeycomb lattice journal, May 2018

Discovery of Intrinsic Ferromagnetism in Two-Dimensional van der Waals Crystals conference, January 2017

Absence of Ferromagnetism or Antiferromagnetism in One- or Two-Dimensional Isotropic Heisenberg Models journal, December 1966

Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit text, January 2017

Crystal and Magnetic Structures in Layered, Transition Metal Dihalides and Trihalides text, January 2017

Electrical Control of 2D Magnetism in Bilayer CrI3 text, January 2018

Defect chemistry of Eu dopants in NaI scintillators studied by atomically resolved force microscopy journal, July 2019

Generalized Gradient Approximation Made Simple
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Neutron Diffraction Investigations of the Magnetic Ordering in Fe ${Br}_{2}$ , Co ${Br}_{2}$ , Fe ${Cl}_{2}$ , and Co ${Cl}_{2}$
journal, January 1959

Antiferromagnetism. The Triangular Ising Net
journal, July 1950

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journal, April 2017

Single-layer metal halides MX ₂ (X = Cl, Br, I): stability and tunable magnetism from first principles and Monte Carlo simulations
journal, January 2017

Neutron Scattering Study of the Triangular-Lattice Antiferromagnet VBr ₂
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Multiferroicity in NiBr $_{2}$ with long-wavelength cycloidal spin structure on a triangular lattice
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Magnetic Properties of Fe ${Cl}_{2}$ in Zero Field. I. Excitations
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Experimental Study of New Type Phase Transition in Triangular Lattice Antiferromagnet VCl ₂
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First-order magnetic transition in CoI2
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Crystal and Magnetic Structures in Layered, Transition Metal Dihalides and Trihalides
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Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995

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journal, May 1983

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journal, January 1977

Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit
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Magnetic structures and properties of VI2
journal, May 1979

The theory of equilibrium critical phenomena
journal, July 1967

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Two-Dimensional Intrinsic Half-Metals With Large Spin Gaps
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Neutron Diffraction Study of the Magnetic Properties of Mn ${Br}_{2}$
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Magnetic structure of FeI2 by neutron diffraction experiments
journal, January 1974

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Stable half-metallic monolayers of FeCl ₂
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Manifestation of long-range ordered state in layered VX ₂ (X = Cl, Br, I) systems
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The theory of equilibrium critical phenomena
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Magnonic quantum spin Hall state in the zigzag and stripe phases of the antiferromagnetic honeycomb lattice
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