Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnet Fe3GeTe2

Zhuang, Houlong L.; Kent, P. R.  C.; Hennig, Richard G.

doi:10.1103/PhysRevB.93.134407

Title: Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnet ${Fe}_{3} {GeTe}_{2}$

Abstract

Computationally characterizing magnetic properies of novel two-dimensional (2D) materials serves as an important first step of exploring possible applications. Using density-functional theory, we show that single-layer ${Fe}_{3} {GeTe}_{2}$ is a potential 2D material with sufficiently low formation energy to be synthesized by mechanical exfoliation from the bulk phase with a van der Waals layered structure. In addition, we calculated the phonon dispersion demonstrating that single-layer ${Fe}_{3} {GeTe}_{2}$ is dynamically stable. Furthermore, we find that similar to the bulk phase, 2D ${Fe}_{3} {GeTe}_{2}$ exhibits amagnetic moment that originates from a Stoner instability. In contrast to other 2D materials, we find that single-layer ${Fe}_{3} {GeTe}_{2}$ exhibits a significant uniaxial magnetocrystalline anisotropy energy of 920μ eV per Fe atom originating from spin-orbit coupling. In conclusion, we show that applying biaxial tensile strains enhances the anisotropy energy, which reveals strong magnetostriction in single-layer ${Fe}_{3} {GeTe}_{2}$ with a sizable magneostrictive coefficient. Our results indicate that single-layer ${Fe}_{3} {GeTe}_{2}$ is potentially useful for magnetic storage applications.

Authors:

Zhuang, Houlong L. ^[1]; Kent, P. R. C. ^[2]; Hennig, Richard G. ^[3]

Princeton Univ., NJ (United States). Dept. of Mechanical and Aerospace Engineering; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computer Science and Mathematics Division
Univ. of Florida, Gainesville, FL (United States). Dept. of Materials Science and Engineering

Publication Date:: Wed Apr 06 00:00:00 EDT 2016

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Org.:: USDOE Office of Science (SC); National Science Foundation (NSF)

OSTI Identifier:: 1261401

Alternate Identifier(s):: OSTI ID: 1245884

Grant/Contract Number:: AC05-00OR22725; DMR-1056587; TG-DMR140067

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 93; Journal Issue: 13; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Zhuang, Houlong L., Kent, P. R.  C., and Hennig, Richard G. Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnet Fe3GeTe2.  United States: N. p., 2016. 
Web.  doi:10.1103/PhysRevB.93.134407.

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                    Zhuang, Houlong L., Kent, P. R.  C., & Hennig, Richard G. Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnet Fe3GeTe2.  United States.  https://doi.org/10.1103/PhysRevB.93.134407

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                    Zhuang, Houlong L., Kent, P. R.  C., and Hennig, Richard G. Wed .  
"Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnet Fe3GeTe2".  United States.  https://doi.org/10.1103/PhysRevB.93.134407.  https://www.osti.gov/servlets/purl/1261401.

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@article{osti_1261401,

  title        = {Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnet Fe3GeTe2},

  author       = {Zhuang, Houlong L. and Kent, P. R.  C. and Hennig, Richard G.},

  abstractNote = {Computationally characterizing magnetic properies of novel two-dimensional (2D) materials serves as an important first step of exploring possible applications. Using density-functional theory, we show that single-layer Fe3GeTe2 is a potential 2D material with sufficiently low formation energy to be synthesized by mechanical exfoliation from the bulk phase with a van der Waals layered structure. In addition, we calculated the phonon dispersion demonstrating that single-layer Fe3GeTe2is dynamically stable. Furthermore, we find that similar to the bulk phase, 2D Fe3GeTe2 exhibits amagnetic moment that originates from a Stoner instability. In contrast to other 2D materials, we find that single-layer Fe3GeTe2 exhibits a significant uniaxial magnetocrystalline anisotropy energy of 920μ eV per Fe atom originating from spin-orbit coupling. In conclusion, we show that applying biaxial tensile strains enhances the anisotropy energy, which reveals strong magnetostriction in single-layer Fe3GeTe2 with a sizable magneostrictive coefficient. Our results indicate that single-layer Fe3GeTe2 is potentially useful for magnetic storage applications.},

  doi          = {10.1103/PhysRevB.93.134407},

  journal      = {Physical Review B},

  number       = 13,

  volume       = 93,

  place        = {United States},

  year         = {Wed Apr 06 00:00:00 EDT 2016},

  month        = {Wed Apr 06 00:00:00 EDT 2016}

}

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Science, Vol. 363, Issue 6428
DOI: 10.1126/science.aav4450

Gate-tunable Room-temperature Ferromagnetism in Two-dimensional Fe$_3$GeTe$_2$
text, January 2018

Deng, Yujun; Yu, Yijun; Song, Yichen
arXiv
DOI: 10.48550/arxiv.1803.02038

Two-Dimensional Itinerant Ising Ferromagnetism in Atomically thin Fe3GeTe2
text, January 2018

Fei, Zaiyao; Huang, Bevin; Malinowski, Paul
arXiv
DOI: 10.48550/arxiv.1803.02559

Hard magnetic properties in nanoflake van der Waals Fe3GeTe2
text, January 2018

Tan, Cheng; Lee, Jinhwan; Jung, Soon-Gil
arXiv
DOI: 10.48550/arxiv.1803.02934

Single-Layer Ferromagnetic and Piezoelectric CoAsS with Pentagonal Structure
text, January 2018

Liu, Lei; Zhuang, Houlong L.
arXiv
DOI: 10.48550/arxiv.1811.03469

Anisotropic magnetocaloric effect in Fe$_{3-x}$GeTe$_2$
text, January 2019

Liu, Yu; Li, Jun; Tao, Jing
arXiv
DOI: 10.48550/arxiv.1904.03873

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Title: Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnet Fe 3 GeTe 2

Abstract

Citation Formats

Giant Magnetic Anisotropy of Transition-Metal Dimers on Defected Graphene journal, March 2014

Intrinsic Magnetism of Grain Boundaries in Two-Dimensional Metal Dichalcogenides journal, November 2013

Magnetic properties of MoS2: Existence of ferromagnetism journal, September 2012

The Intrinsic Ferromagnetism in a MnO 2 Monolayer journal, September 2013

Ferromagnetism in MnX2 (X = S, Se) monolayers journal, January 2014

Magnetism of Phthalocyanine-Based Organometallic Single Porous Sheet journal, September 2011

Dimension-dependent phase transition and magnetic properties of VS2 journal, January 2013

Robust ferromagnetism in monolayer chromium nitride journal, June 2014

Computational discovery of ferromagnetic semiconducting single-layer CrSnTe 3 journal, July 2015

Stability and magnetism of strongly correlated single-layer VS 2 journal, February 2016

Tensile Strain Switched Ferromagnetism in Layered NbS 2 and NbSe 2 journal, October 2012

Tensile strain induced switching of magnetic states in NbSe 2 and NbS 2 single layers journal, January 2014

Magnetic thin films for data storage journal, August 1992

Fe3GeTe2 and Ni3GeTe2 – Two New Layered Transition-Metal Compounds: Crystal Structures, HRTEM Investigations, and Magnetic and Electrical Properties journal, April 2006

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Projector augmented-wave method journal, December 1994

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Ab initiomolecular dynamics for liquid metals journal, January 1993

Self-interaction correction to density-functional approximations for many-electron systems journal, May 1981

Generalized Gradient Approximation Made Simple journal, October 1996

Van der Waals Density Functional for General Geometries journal, June 2004

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes journal, August 2009

Chemical accuracy for the van der Waals density functional journal, December 2009

Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations journal, July 2008

Magnetic Properties of Layered Itinerant Electron Ferromagnet Fe 3 GeTe 2 journal, December 2013

Calculation of the lattice constant of solids with semilocal functionals journal, February 2009

Computational discovery of single-layer III-V materials journal, April 2013

Computational prediction and characterization of single-layer CrS 2 journal, January 2014

Two-dimensional atomic crystals journal, July 2005

Liquid Exfoliation of Layered Materials journal, June 2013

Lattice instabilities in metallic elements journal, June 2012

Electronic structures of single-layer boron pnictides journal, October 2012

Computational Discovery, Characterization, and Design of Single-Layer Materials journal, February 2014

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations journal, June 2012

Computational Screening of 2D Materials for Photocatalysis journal, March 2015

Grand-canonical evolutionary algorithm for the prediction of two-dimensional materials journal, February 2016

Magnetocrystalline anisotropy energy in cubic Fe, Co, and Ni: Applicability of local-spin-density theory reexamined journal, April 1998

Giant Magnetic Anisotropy in Tetragonal FeCo Alloys journal, July 2004

Validity of the force theorem for magnetocrystalline anisotropy journal, July 1996

Spin–orbit induced magnetic phenomena in bulk metals and their surfaces and interfaces journal, October 1999

First-principles calculation of the magnetocrystalline anisotropy energy of iron, cobalt, and nickel journal, June 1990

Magnetocrystalline anisotropy oscillations predicted in Fe/Au(001) superlattices journal, January 1999

Strain effects on the magnetic anisotropy of Y 2 Fe 14 B examined by first-principles calculations journal, June 2014

Effect of structural strain on magnetic anisotropy energy of each element in alternately layered FeNi thin films journal, January 2013

Effect of substrate strain on calculated magnetic properties and magnetic anisotropy energy of CoO journal, May 2010

Large magnetic anisotropy of Fe 2 P investigated via ab initio density functional theory calculations journal, August 2012

First-principles determination of the rhombohedral magnetostriction of Fe 100 − x Al x and Fe 100 − x Ga x alloys journal, December 2012

Magnetoelasticity of Fe: Possible failure of ab initio electron theory with the local-spin-density approximation and with the generalized-gradient approximation journal, April 2002

Pair model of magnetostriction for hexagonal close-packed crystals journal, July 1995

Understanding strong magnetostriction in Fe100−xGax alloys journal, December 2013

Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties journal, August 2020

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal, May 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal, February 2020

Fe3GeTe2 and Ni3GeTe2 — Two New Layered Transition-Metal Compounds: Crystal Structures, HRTEM Investigations, and Magnetic and Electrical Properties. journal, June 2006

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

Chemical accuracy for the van der Waals density functional preprint, January 2009

Giant magnetic anisotropy of transition-metal dimers on defected graphene text, January 2013

Intrinsic Magnetism of Grain Boundaries in Two-dimensional Metal Dichalcogenides preprint, January 2013

Two Dimensional Atomic Crystals text, January 2005

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond text, January 2007

Oxygen Evolution Reaction on 2D Ferromagnetic Fe 3 GeTe 2 : Boosting the Reactivity by the Self‐Reduction of Surface Hydroxyl journal, August 2019

Intrinsic Van Der Waals Magnetic Materials from Bulk to the 2D Limit: New Frontiers of Spintronics journal, May 2019

Ultrathin Scattering Spin Filter and Magnetic Tunnel Junction Implemented by Ferromagnetic 2D van der Waals Material journal, January 2020

Fe 5− x Ge 2 Te 2 —a New Exfoliable Itinerant Ferromagnet with High Curie Temperature and Large Perpendicular Magnetic Anisotropy journal, December 2019

The van der Waals Ferromagnets Fe 5- δ GeTe 2 and Fe 5- δ -x Ni x GeTe 2 - Crystal Structure, Stacking Faults, and Magnetic Properties : The van der Waals Ferromagnets Fe journal, November 2018

Hard magnetic properties in nanoflake van der Waals Fe3GeTe2 journal, April 2018

Two-dimensional itinerant ferromagnetism in atomically thin Fe3GeTe2 journal, August 2018

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

Critical behavior of the van der Waals bonded high T C ferromagnet Fe3GeTe2 journal, July 2017

Anisotropic magnetocaloric effect in Fe3−xGeTe2 journal, September 2019

Wafer-scale two-dimensional ferromagnetic Fe3GeTe2 thin films grown by molecular beam epitaxy journal, September 2017

Large magnetic anisotropy and its strain modulation in two-dimensional intrinsic ferromagnetic monolayer RuO 2 and OsO 2 journal, January 2018

MnX (X = P, As) monolayers: a new type of two-dimensional intrinsic room temperature ferromagnetic half-metallic material with large magnetic anisotropy journal, January 2019

Hole-doping-induced half-metallic ferromagnetism in a highly-air-stable PdSe 2 monolayer under uniaxial stress journal, January 2018

Strain-tunable electric structure and magnetic anisotropy in monolayer CrSI journal, January 2019

Room temperature ferromagnetism and antiferromagnetism in two-dimensional iron arsenides journal, January 2019

Multifield-tunable magneto-optical effects in electron- and hole-doped nitrogen–graphene crystals journal, January 2019

Title: Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnet ${Fe}_{3} {GeTe}_{2}$

Giant Magnetic Anisotropy of Transition-Metal Dimers on Defected Graphene
journal, March 2014

Intrinsic Magnetism of Grain Boundaries in Two-Dimensional Metal Dichalcogenides
journal, November 2013

Magnetic properties of MoS2: Existence of ferromagnetism
journal, September 2012

The Intrinsic Ferromagnetism in a MnO ₂ Monolayer
journal, September 2013

Ferromagnetism in MnX2 (X = S, Se) monolayers
journal, January 2014

Magnetism of Phthalocyanine-Based Organometallic Single Porous Sheet
journal, September 2011

Dimension-dependent phase transition and magnetic properties of VS2
journal, January 2013

Robust ferromagnetism in monolayer chromium nitride
journal, June 2014

Computational discovery of ferromagnetic semiconducting single-layer ${CrSnTe}_{3}$
journal, July 2015

Stability and magnetism of strongly correlated single-layer ${VS}_{2}$
journal, February 2016

Tensile Strain Switched Ferromagnetism in Layered NbS ₂ and NbSe ₂
journal, October 2012

Tensile strain induced switching of magnetic states in NbSe ₂ and NbS ₂ single layers
journal, January 2014

Magnetic thin films for data storage
journal, August 1992

Fe3GeTe2 and Ni3GeTe2 – Two New Layered Transition-Metal Compounds: Crystal Structures, HRTEM Investigations, and Magnetic and Electrical Properties
journal, April 2006

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Projector augmented-wave method
journal, December 1994

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

Generalized Gradient Approximation Made Simple
journal, October 1996

Van der Waals Density Functional for General Geometries
journal, June 2004

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
journal, August 2009

Chemical accuracy for the van der Waals density functional
journal, December 2009

Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
journal, July 2008

Magnetic Properties of Layered Itinerant Electron Ferromagnet Fe ₃ GeTe ₂
journal, December 2013

Calculation of the lattice constant of solids with semilocal functionals
journal, February 2009

Computational discovery of single-layer III-V materials
journal, April 2013

Computational prediction and characterization of single-layer CrS ₂
journal, January 2014

Two-dimensional atomic crystals
journal, July 2005

Liquid Exfoliation of Layered Materials
journal, June 2013

Lattice instabilities in metallic elements
journal, June 2012

Electronic structures of single-layer boron pnictides
journal, October 2012

Computational Discovery, Characterization, and Design of Single-Layer Materials
journal, February 2014

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations
journal, June 2012

Computational Screening of 2D Materials for Photocatalysis
journal, March 2015

Grand-canonical evolutionary algorithm for the prediction of two-dimensional materials
journal, February 2016

Magnetocrystalline anisotropy energy in cubic Fe, Co, and Ni: Applicability of local-spin-density theory reexamined
journal, April 1998

Giant Magnetic Anisotropy in Tetragonal FeCo Alloys
journal, July 2004

Validity of the force theorem for magnetocrystalline anisotropy
journal, July 1996

Spin–orbit induced magnetic phenomena in bulk metals and their surfaces and interfaces
journal, October 1999

First-principles calculation of the magnetocrystalline anisotropy energy of iron, cobalt, and nickel
journal, June 1990

Magnetocrystalline anisotropy oscillations predicted in Fe/Au(001) superlattices
journal, January 1999

Strain effects on the magnetic anisotropy of Y ₂ Fe ₁₄ B examined by first-principles calculations
journal, June 2014

Effect of structural strain on magnetic anisotropy energy of each element in alternately layered FeNi thin films
journal, January 2013

Effect of substrate strain on calculated magnetic properties and magnetic anisotropy energy of CoO
journal, May 2010

Large magnetic anisotropy of Fe $_{2}$ P investigated via ab initio density functional theory calculations
journal, August 2012

First-principles determination of the rhombohedral magnetostriction of Fe $_{100 - x}$ Al $_{x}$ and Fe $_{100 - x}$ Ga $_{x}$ alloys
journal, December 2012

Magnetoelasticity of Fe: Possible failure of ab initio electron theory with the local-spin-density approximation and with the generalized-gradient approximation
journal, April 2002

Pair model of magnetostriction for hexagonal close-packed crystals
journal, July 1995

Understanding strong magnetostriction in Fe100−xGax alloys
journal, December 2013

Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties
journal, August 2020

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

Fe3GeTe2 and Ni3GeTe2 — Two New Layered Transition-Metal Compounds: Crystal Structures, HRTEM Investigations, and Magnetic and Electrical Properties.
journal, June 2006

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

Chemical accuracy for the van der Waals density functional
preprint, January 2009

Giant magnetic anisotropy of transition-metal dimers on defected graphene
text, January 2013

Intrinsic Magnetism of Grain Boundaries in Two-dimensional Metal Dichalcogenides
preprint, January 2013

Two Dimensional Atomic Crystals
text, January 2005

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
text, January 2007

Oxygen Evolution Reaction on 2D Ferromagnetic Fe ₃ GeTe ₂ : Boosting the Reactivity by the Self‐Reduction of Surface Hydroxyl
journal, August 2019

Intrinsic Van Der Waals Magnetic Materials from Bulk to the 2D Limit: New Frontiers of Spintronics
journal, May 2019

Ultrathin Scattering Spin Filter and Magnetic Tunnel Junction Implemented by Ferromagnetic 2D van der Waals Material
journal, January 2020

Fe _{5− x} Ge ₂ Te ₂ —a New Exfoliable Itinerant Ferromagnet with High Curie Temperature and Large Perpendicular Magnetic Anisotropy
journal, December 2019

The van der Waals Ferromagnets Fe _5- _δ GeTe ₂ and Fe _5- _δ _-x Ni _x GeTe ₂ - Crystal Structure, Stacking Faults, and Magnetic Properties : The van der Waals Ferromagnets Fe
journal, November 2018

Hard magnetic properties in nanoflake van der Waals Fe3GeTe2
journal, April 2018

Two-dimensional itinerant ferromagnetism in atomically thin Fe3GeTe2
journal, August 2018

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

Critical behavior of the van der Waals bonded high T C ferromagnet Fe3GeTe2
journal, July 2017

Anisotropic magnetocaloric effect in Fe3−xGeTe2
journal, September 2019

Wafer-scale two-dimensional ferromagnetic Fe3GeTe2 thin films grown by molecular beam epitaxy
journal, September 2017

Large magnetic anisotropy and its strain modulation in two-dimensional intrinsic ferromagnetic monolayer RuO ₂ and OsO ₂
journal, January 2018

MnX (X = P, As) monolayers: a new type of two-dimensional intrinsic room temperature ferromagnetic half-metallic material with large magnetic anisotropy
journal, January 2019

Hole-doping-induced half-metallic ferromagnetism in a highly-air-stable PdSe ₂ monolayer under uniaxial stress
journal, January 2018

Strain-tunable electric structure and magnetic anisotropy in monolayer CrSI
journal, January 2019

Room temperature ferromagnetism and antiferromagnetism in two-dimensional iron arsenides
journal, January 2019

Multifield-tunable magneto-optical effects in electron- and hole-doped nitrogen–graphene crystals
journal, January 2019

Single-layer ferromagnetic and piezoelectric CoAsS with pentagonal structure
journal, January 2019

Design of metal contacts for monolayer Fe ₃ GeTe ₂ based devices
journal, August 2019