Magnetism in amorphous carbon

Sakai, Yuki; Chelikowsky, James R.; Cohen, Marvin L.

doi:10.1103/PhysRevMaterials.2.074403

Title: Magnetism in amorphous carbon

Abstract

We investigate reported ferromagnetism in a new form of amorphous carbon. We use spin constrained first-principles simulations to obtain amorphous carbon structures with the desired magnetization. Here, we show the existence of sp²-like threefold coordinated carbon atoms plays an important role in causing magnetism in amorphous carbon. We predict detailed geometries of threefold carbon atoms that induce the magnetic order in amorphous carbon.

Authors:

Sakai, Yuki ^[1]; Chelikowsky, James R. ^[1]; Cohen, Marvin L. ^[2]

The Univ. of Texas at Austin, Austin, TX (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Publication Date:: Fri Jul 13 00:00:00 EDT 2018

Research Org.:: 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)

OSTI Identifier:: 1544251

Alternate Identifier(s):: OSTI ID: 1460142

Grant/Contract Number:: FG02-06ER46286; AC02-05CH11231; DMR-1508412

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 2; Journal Issue: 7; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats


                    Sakai, Yuki, Chelikowsky, James R., and Cohen, Marvin L. Magnetism in amorphous carbon.  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevMaterials.2.074403.

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                    Sakai, Yuki, Chelikowsky, James R., & Cohen, Marvin L. Magnetism in amorphous carbon.  United States.  https://doi.org/10.1103/PhysRevMaterials.2.074403

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                    Sakai, Yuki, Chelikowsky, James R., and Cohen, Marvin L. Fri .  
"Magnetism in amorphous carbon".  United States.  https://doi.org/10.1103/PhysRevMaterials.2.074403.  https://www.osti.gov/servlets/purl/1544251.

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@article{osti_1544251,

  title        = {Magnetism in amorphous carbon},

  author       = {Sakai, Yuki and Chelikowsky, James R. and Cohen, Marvin L.},

  abstractNote = {We investigate reported ferromagnetism in a new form of amorphous carbon. We use spin constrained first-principles simulations to obtain amorphous carbon structures with the desired magnetization. Here, we show the existence of sp2-like threefold coordinated carbon atoms plays an important role in causing magnetism in amorphous carbon. We predict detailed geometries of threefold carbon atoms that induce the magnetic order in amorphous carbon.},

  doi          = {10.1103/PhysRevMaterials.2.074403},

  journal      = {Physical Review Materials},

  number       = 7,

  volume       = 2,

  place        = {United States},

  year         = {Fri Jul 13 00:00:00 EDT 2018},

  month        = {Fri Jul 13 00:00:00 EDT 2018}

}

Copy to clipboard

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https://doi.org/10.1103/PhysRevMaterials.2.074403

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Cited by: 15 works

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Works referencing / citing this record:

Evidence for Primal sp ² Defects at the Diamond Surface: Candidates for Electron Trapping and Noise Sources
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Bhaumik, Anagh; Narayan, Jagdish
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Title: Magnetism in amorphous carbon

Abstract

Citation Formats

Energy Gaps in Graphene Nanoribbons journal, November 2006

Generalized Gradient Approximation Made Simple journal, October 1996

Pseudopotentials and Total Energy Calculations journal, January 1982

Density-functional theory study of the microstructure, electronic structure, and optical properties of amorphous carbon journal, April 2007

On-surface synthesis of graphene nanoribbons with zigzag edge topology journal, March 2016

Defect-induced magnetism in graphene journal, March 2007

Novel phase of carbon, ferromagnetism, and conversion into diamond journal, December 2015

Simulating the effect of boron doping in superconducting carbon journal, February 2018

Systematic prediction of crystal structures: An application to s p 3 -hybridized carbon polymorphs journal, July 2004

Magnetic properties of carbon structures journal, June 2004

The pseudopotential-density functional method applied to nanostructures journal, March 2000

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Ab initio simulations of the structure of amorphous carbon journal, January 2000

Edge States and Magnetism in Carbon Nanotubes with Line Defects journal, April 2008

Room-temperature ferromagnetism in graphite driven by two-dimensional networks of point defects journal, October 2009

High-Temperature Superconductivity in Boron-Doped Q-Carbon journal, May 2017

Origin of magnetic moments in carbon nanofoam journal, July 2006

Ferromagnetic spin ordering on carbon nanotubes with topological line defects journal, September 2006

Ab initio simulations of tetrahedral amorphous carbon journal, October 1996

Momentum-space formalism for the total energy of solids journal, November 1979

Inhomogeneous Electron Gas journal, November 1964

PARSEC – the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures journal, April 2006

The structure of the ferromagnetic phase of carbon journal, December 1991

Ground States of Constrained Systems: Application to Cerium Impurities journal, December 1984

Edge state in graphene ribbons: Nanometer size effect and edge shape dependence journal, December 1996

Unconventional magnetism in all-carbon nanofoam journal, August 2004

Peculiar Localized State at Zigzag Graphite Edge journal, July 1996

Missing Atom as a Source of Carbon Magnetism journal, March 2010

Room-temperature magnetic order on zigzag edges of narrow graphene nanoribbons journal, October 2014

Induced Magnetic Ordering by Proton Irradiation in Graphite journal, November 2003

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal, April 1990

Magnetism in carbon structures journal, April 2005

Discovery of High-Temperature Superconductivity ( T c = 55 K) in B-Doped Q-Carbon journal, October 2016

Emergence of magnetism in graphene materials and nanostructures journal, April 2010

Stability of the ferromagnetic state in a mixed s p 2 – s p 3 carbon system journal, September 2009

Magnetism in All-Carbon Nanostructures with Negative Gaussian Curvature journal, December 2003

Room-Temperature Ferromagnetism and Extraordinary Hall Effect in Nanostructured Q-Carbon: Implications for Potential Spintronic Devices journal, January 2018

Half-metallic graphene nanoribbons journal, November 2006

A Ferromagnetic Pure Carbon Structure Composed of Graphene and Nanotubes: First-Principles Calculations journal, April 2014

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Efficient pseudopotentials for plane-wave calculations journal, January 1991

Evidence for Primal sp 2 Defects at the Diamond Surface: Candidates for Electron Trapping and Noise Sources journal, December 2018

Paramagnetic Carbon Nanosheets with Random Hole Defects and Oxygenated Functional Groups journal, July 2019

Paramagnetic Carbon Nanosheets with Random Hole Defects and Oxygenated Functional Groups journal, July 2019

Structure–property correlations in phase-pure B-doped Q-carbon high-temperature superconductor with a record T c = 55 K journal, January 2019

Energy Gaps in Graphene Nanoribbons
journal, November 2006

Generalized Gradient Approximation Made Simple
journal, October 1996

Pseudopotentials and Total Energy Calculations
journal, January 1982

Density-functional theory study of the microstructure, electronic structure, and optical properties of amorphous carbon
journal, April 2007

On-surface synthesis of graphene nanoribbons with zigzag edge topology
journal, March 2016

Defect-induced magnetism in graphene
journal, March 2007

Novel phase of carbon, ferromagnetism, and conversion into diamond
journal, December 2015

Simulating the effect of boron doping in superconducting carbon
journal, February 2018

Systematic prediction of crystal structures: An application to $s p^{3}$ -hybridized carbon polymorphs
journal, July 2004

Magnetic properties of carbon structures
journal, June 2004

The pseudopotential-density functional method applied to nanostructures
journal, March 2000

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Ab initio simulations of the structure of amorphous carbon
journal, January 2000

Edge States and Magnetism in Carbon Nanotubes with Line Defects
journal, April 2008

Room-temperature ferromagnetism in graphite driven by two-dimensional networks of point defects
journal, October 2009

High-Temperature Superconductivity in Boron-Doped Q-Carbon
journal, May 2017

Origin of magnetic moments in carbon nanofoam
journal, July 2006

Ferromagnetic spin ordering on carbon nanotubes with topological line defects
journal, September 2006

Ab initio simulations of tetrahedral amorphous carbon
journal, October 1996

Momentum-space formalism for the total energy of solids
journal, November 1979

Inhomogeneous Electron Gas
journal, November 1964

PARSEC – the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures
journal, April 2006

The structure of the ferromagnetic phase of carbon
journal, December 1991

Ground States of Constrained Systems: Application to Cerium Impurities
journal, December 1984

Edge state in graphene ribbons: Nanometer size effect and edge shape dependence
journal, December 1996

Unconventional magnetism in all-carbon nanofoam
journal, August 2004

Peculiar Localized State at Zigzag Graphite Edge
journal, July 1996

Missing Atom as a Source of Carbon Magnetism
journal, March 2010

Room-temperature magnetic order on zigzag edges of narrow graphene nanoribbons
journal, October 2014

Induced Magnetic Ordering by Proton Irradiation in Graphite
journal, November 2003

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

Magnetism in carbon structures
journal, April 2005

Discovery of High-Temperature Superconductivity ( T _c = 55 K) in B-Doped Q-Carbon
journal, October 2016

Emergence of magnetism in graphene materials and nanostructures
journal, April 2010

Stability of the ferromagnetic state in a mixed $s p^{2} - s p^{3}$ carbon system
journal, September 2009

Magnetism in All-Carbon Nanostructures with Negative Gaussian Curvature
journal, December 2003

Room-Temperature Ferromagnetism and Extraordinary Hall Effect in Nanostructured Q-Carbon: Implications for Potential Spintronic Devices
journal, January 2018

Half-metallic graphene nanoribbons
journal, November 2006

A Ferromagnetic Pure Carbon Structure Composed of Graphene and Nanotubes: First-Principles Calculations
journal, April 2014

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Efficient pseudopotentials for plane-wave calculations
journal, January 1991

Evidence for Primal sp ² Defects at the Diamond Surface: Candidates for Electron Trapping and Noise Sources
journal, December 2018

Paramagnetic Carbon Nanosheets with Random Hole Defects and Oxygenated Functional Groups
journal, July 2019

Paramagnetic Carbon Nanosheets with Random Hole Defects and Oxygenated Functional Groups
journal, July 2019

Structure–property correlations in phase-pure B-doped Q-carbon high-temperature superconductor with a record T _c = 55 K
journal, January 2019