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Title: Spatial dependence of the super-exchange interactions for transition-metal trimers in graphene

Abstract

This study examines the magnetic interactions between spatially variable manganese and chromium trimers substituted into a graphene superlattice. Using density functional theory, we calculate the electronic band structure and magnetic populations for the determination of the electronic and magnetic properties of the system. To explore the super-exchange coupling between the transition-metal atoms, we establish the magnetic ground states through a comparison of multiple magnetic and spatial configurations. Through an analysis of the electronic and magnetic properties, we conclude that the presence of transition-metal atoms can induce a distinct magnetic moment in the surrounding carbon atoms as well as produce a Ruderman-Kittel-Kasuya-Yosida-like super-exchange coupling. It is hoped that these simulations can lead to the realization of spintronic applications in graphene through electronic control of the magnetic clusters.

Authors:
 [1];  [1]; ORCiD logo [2]; ORCiD logo [3];  [1]; ORCiD logo [4]
  1. James Madison Univ., Harrisonburg, VA (United States). Dept. of Physics and Astronomy
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  3. Nordic Inst. for Theoretical Physics (NORDITA), Stockholm (Sweden)
  4. Univ. of North Florida, Jacksonville, FL (United States). Dept. of Physics
Publication Date:
Research Org.:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1504645
Alternate Identifier(s):
OSTI ID: 1415511
Report Number(s):
LA-UR-16-26836
Journal ID: ISSN 0021-8979
Grant/Contract Number:  
89233218CNA000001; AC52-06NA25396
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 123; Journal Issue: 1; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Crook, Charles B., Houchines, Gregory, Zhu, Jianxin, Balatsky, A. V., Constantin, Costel, and Haraldsen, Jason T. Spatial dependence of the super-exchange interactions for transition-metal trimers in graphene. United States: N. p., 2018. Web. doi:10.1063/1.5007274.
Crook, Charles B., Houchines, Gregory, Zhu, Jianxin, Balatsky, A. V., Constantin, Costel, & Haraldsen, Jason T. Spatial dependence of the super-exchange interactions for transition-metal trimers in graphene. United States. https://doi.org/10.1063/1.5007274
Crook, Charles B., Houchines, Gregory, Zhu, Jianxin, Balatsky, A. V., Constantin, Costel, and Haraldsen, Jason T. Sun . "Spatial dependence of the super-exchange interactions for transition-metal trimers in graphene". United States. https://doi.org/10.1063/1.5007274. https://www.osti.gov/servlets/purl/1504645.
@article{osti_1504645,
title = {Spatial dependence of the super-exchange interactions for transition-metal trimers in graphene},
author = {Crook, Charles B. and Houchines, Gregory and Zhu, Jianxin and Balatsky, A. V. and Constantin, Costel and Haraldsen, Jason T.},
abstractNote = {This study examines the magnetic interactions between spatially variable manganese and chromium trimers substituted into a graphene superlattice. Using density functional theory, we calculate the electronic band structure and magnetic populations for the determination of the electronic and magnetic properties of the system. To explore the super-exchange coupling between the transition-metal atoms, we establish the magnetic ground states through a comparison of multiple magnetic and spatial configurations. Through an analysis of the electronic and magnetic properties, we conclude that the presence of transition-metal atoms can induce a distinct magnetic moment in the surrounding carbon atoms as well as produce a Ruderman-Kittel-Kasuya-Yosida-like super-exchange coupling. It is hoped that these simulations can lead to the realization of spintronic applications in graphene through electronic control of the magnetic clusters.},
doi = {10.1063/1.5007274},
journal = {Journal of Applied Physics},
number = 1,
volume = 123,
place = {United States},
year = {Sun Jan 07 00:00:00 EST 2018},
month = {Sun Jan 07 00:00:00 EST 2018}
}

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Works referenced in this record:

First-principles study of substitutional metal impurities in graphene: structural, electronic and magnetic properties
journal, May 2010


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

Spintronics: Fundamentals and applications
journal, April 2004


Dirac materials
journal, January 2014


Intrinsic and extrinsic performance limits of graphene devices on SiO2
journal, March 2008

  • Chen, Jian-Hao; Jang, Chaun; Xiao, Shudong
  • Nature Nanotechnology, Vol. 3, Issue 4, p. 206-209
  • DOI: 10.1038/nnano.2008.58

Magnetic Correlations at Graphene Edges: Basis for Novel Spintronics Devices
journal, January 2008


Proximity-induced magnetism in transition-metal substituted graphene
journal, August 2015

  • Crook, Charles B.; Constantin, Costel; Ahmed, Towfiq
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep12322

Materials science: Super carbon
journal, March 2012


Spintronics: A Spin-Based Electronics Vision for the Future
journal, November 2001

  • Wolf, S. A.; Awschalom, D. D.; Buhrman, R. A.
  • Science, Vol. 294, Issue 5546, p. 1488-1495
  • DOI: 10.1126/science.1065389

Superior Thermal Conductivity of Single-Layer Graphene
journal, March 2008

  • Balandin, Alexander A.; Ghosh, Suchismita; Bao, Wenzhong
  • Nano Letters, Vol. 8, Issue 3, p. 902-907
  • DOI: 10.1021/nl0731872

Quantum Computation and Quantum Information
book, January 2011


The SIESTA method for ab initio order- N materials simulation
journal, March 2002

  • Soler, José M.; Artacho, Emilio; Gale, Julian D.
  • Journal of Physics: Condensed Matter, Vol. 14, Issue 11
  • DOI: 10.1088/0953-8984/14/11/302

Voltage-dependent spin flip in magnetically substituted graphene nanoribbons: Towards the realization of graphene-based spintronic devices
journal, April 2017


Spintronics
journal, August 2010


Magnetic impurities in graphene
journal, August 2011


Spin rotation technique for non-collinear magnetic systems: application to the generalized Villain model
journal, April 2009


Quest for magnetism in graphene via Cr- and Mo-doping: A DFT approach
journal, April 2016

  • Thakur, Jyoti; Saini, Hardev S.; Singh, Mukhtiyar
  • Physica E: Low-dimensional Systems and Nanostructures, Vol. 78
  • DOI: 10.1016/j.physe.2015.11.037

Unusual magnetic properties of graphene and related materials
journal, January 2012

  • Rao, C. N. R.; Matte, H. S. S. Ramakrishna; Subrahmanyam, K. S.
  • Chem. Sci., Vol. 3, Issue 1
  • DOI: 10.1039/C1SC00726B

Proximity-Induced Ferromagnetism in Graphene Revealed by the Anomalous Hall Effect
journal, January 2015


Das Adsorptionsverhalten sehr d�nner Kohlenstoff-Folien
journal, July 1962

  • Boehm, H. P.; Clauss, A.; Fischer, G. O.
  • Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 316, Issue 3-4
  • DOI: 10.1002/zaac.19623160303

Exchange interaction of magnetic impurities in graphene
journal, December 2006


Graphene and Graphene Oxide: Synthesis, Properties, and Applications
journal, June 2010

  • Zhu, Yanwu; Murali, Shanthi; Cai, Weiwei
  • Advanced Materials, Vol. 22, Issue 35, p. 3906-3924
  • DOI: 10.1002/adma.201001068

Graphene Quantum Sheets: A New Material for Spintronic Applications
journal, October 2010

  • Saha, Shyamal K.; Baskey, Moni; Majumdar, Dipanwita
  • Advanced Materials, Vol. 22, Issue 48
  • DOI: 10.1002/adma.201003300

Spintronics and pseudospintronics in graphene and topological insulators
journal, April 2012

  • Pesin, Dmytro; MacDonald, Allan H.
  • Nature Materials, Vol. 11, Issue 5
  • DOI: 10.1038/nmat3305

Realizing All-Spin-Based Logic Operations Atom by Atom
journal, May 2011


Thermal properties of graphene: Fundamentals and applications
journal, November 2012

  • Pop, Eric; Varshney, Vikas; Roy, Ajit K.
  • MRS Bulletin, Vol. 37, Issue 12
  • DOI: 10.1557/mrs.2012.203

Electronics based on two-dimensional materials
journal, October 2014

  • Fiori, Gianluca; Bonaccorso, Francesco; Iannaccone, Giuseppe
  • Nature Nanotechnology, Vol. 9, Issue 10
  • DOI: 10.1038/nnano.2014.207

Designer Dirac fermions and topological phases in molecular graphene
journal, March 2012

  • Gomes, Kenjiro K.; Mar, Warren; Ko, Wonhee
  • Nature, Vol. 483, Issue 7389
  • DOI: 10.1038/nature10941

Atomic-scale control of graphene magnetism by using hydrogen atoms
journal, April 2016

  • Gonzalez-Herrero, H.; Gomez-Rodriguez, J. M.; Mallet, P.
  • Science, Vol. 352, Issue 6284
  • DOI: 10.1126/science.aad8038

Challenges for semiconductor spintronics
journal, March 2007

  • Awschalom, David D.; Flatté, Michael E.
  • Nature Physics, Vol. 3, Issue 3
  • DOI: 10.1038/nphys551

The rise of graphene
journal, March 2007

  • Geim, A. K.; Novoselov, K. S.
  • Nature Materials, Vol. 6, Issue 3, p. 183-191
  • DOI: 10.1038/nmat1849

Neutron scattering and magnetic observables for S = 1 2 spin clusters and molecular magnets
journal, February 2005


The electronic properties of graphene
journal, January 2009

  • Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.
  • Reviews of Modern Physics, Vol. 81, Issue 1, p. 109-162
  • DOI: 10.1103/RevModPhys.81.109

Ultrahigh electron mobility in suspended graphene
journal, June 2008

  • Bolotin, K. I.; Sikes, K. J.; Jiang, Z.
  • Solid State Communications, Vol. 146, Issue 9-10, p. 351-355
  • DOI: 10.1016/j.ssc.2008.02.024

Density-functional method for nonequilibrium electron transport
journal, March 2002

  • Brandbyge, Mads; Mozos, José-Luis; Ordejón, Pablo
  • Physical Review B, Vol. 65, Issue 16, Article No. 165401
  • DOI: 10.1103/PhysRevB.65.165401

Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations
journal, January 2008


First principles materials design for semiconductor spintronics
journal, March 2002


RKKY interaction in graphene from the lattice Green’s function
journal, April 2011


Electron spins in quantum dots for spintronics and quantum computation
journal, July 2001


Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene
journal, July 2008


Two-dimensional monolayer designs for spintronics applications: Two-dimensional monolayer designs for spintronics applications
journal, April 2016

  • Li, Xiuling; Wu, Xiaojun
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 6, Issue 4
  • DOI: 10.1002/wcms.1259

Spin rotation technique for non-collinear magnetic systems: application to the generalized Villain model
journal, November 2010


The rise of graphene
book, August 2009

  • Rodgers, Peter; Geim, A. K.; Novoselov, K. S.
  • Nanoscience and Technology: A Collection of Reviews from Nature Journals, p. 11-19
  • DOI: 10.1142/9789814287005_0002

Graphene oxide affects growth and physiological indexes in Larix olgensis seedlings and the soil properties of Haplic Cambisols in Northeast China
journal, January 2021

  • Song, Jinfeng; Luo, Na; Sang, Ying
  • Environmental Science and Pollution Research, Vol. 28, Issue 16
  • DOI: 10.1007/s11356-020-11972-w

An Information Theory-Inspired Strategy for Design of Re-programmable Encrypted Graphene-based Coding Metasurfaces at Terahertz Frequencies
journal, April 2018


Enhancing thermoelectric properties of single-walled carbon nanotubes using halide compounds at room temperature and above.
text, January 2021

  • Kumanek, Bogumiła; Stando, Grzegorz; Stando, Paweł
  • Apollo - University of Cambridge Repository
  • DOI: 10.17863/cam.68746

Spintronics: fundamentals and applications
text, January 2004

  • Zutic, Igor; Fabian, Jaroslav; Sarma, S. Das
  • Universität Regensburg
  • DOI: 10.5283/epub.1823

Quantum computation and quantum information†
journal, February 2006

  • Nagy, Marius; Akl, Selim G.
  • International Journal of Parallel, Emergent and Distributed Systems, Vol. 21, Issue 1
  • DOI: 10.1080/17445760500355678

The electronic properties of graphene
text, January 2007


Intrinsic and Extrinsic Performance Limits of Graphene Devices on SiO2
text, January 2007


Ultrahigh electron mobility in suspended graphene
text, January 2008


First-Principles Study of Substitutional Metal Impurities in Graphene: Structural, Electronic and Magnetic Properties
text, January 2009


Magnetic Impurities in Graphene
text, January 2011


Dirac materials
text, January 2014


Density functional method for nonequilibrium electron transport
text, January 2001


Exchange interaction of magnetic impurities in graphene
text, January 2006


Graphene Quantum Sheets: A New Material for Spintronic Applications
journal, October 2010

  • Saha, Shyamal K.; Baskey, Moni; Majumdar, Dipanwita
  • Advanced Materials, Vol. 22, Issue 48
  • DOI: 10.1002/adma.201003300

Challenges for semiconductor spintronics
journal, March 2007

  • Awschalom, David D.; Flatté, Michael E.
  • Nature Physics, Vol. 3, Issue 3
  • DOI: 10.1038/nphys551

Spin rotation technique for non-collinear magnetic systems: application to the generalized Villain model
journal, April 2009


Realizing All-Spin-Based Logic Operations Atom by Atom
journal, May 2011


Magnetic Impurities in Graphene
text, January 2011