Itinerant magnetism in metallic CuFe2Ge2

Shanavas, K. V.; Singh, David J.; He, Ruihua

doi:10.1371/journal.pone.0121186

Title: Itinerant magnetism in metallic CuFe₂Ge₂

Abstract

Theoretical calculations are performed to understand the electronic structure and magnetic properties of CuFe₂Ge₂. The band structure reveals large electron density N(E_F) at the Fermi level suggesting a strong itinerant character of magnetism. The Fermi surface is dominated by two dimensional sheet like structures, with potentially strong nesting between them. The magnetic ground state appears to be ferromagnetic along a and antiferromagnetic in other directions. The results show that CuFe₂Ge₂ is an antiferromagnetic metal, with similarities to the Fe-based superconductors; such as magnetism with substantial itinerant character and coupling between magnetic order and electrons at the Fermi energy.

Authors:

Shanavas, K. V. ^[1]; Singh, David J. ^[1]; He, Ruihua ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Boston College, Chestnut Hill, MA (United States)

Publication Date:: Wed Mar 25 00:00:00 EDT 2015

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1185908

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: PLoS ONE

Additional Journal Information:: Journal Volume: 10; Journal Issue: 3; Journal ID: ISSN 1932-6203

Publisher:: Public Library of Science

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; superconductors; crystal structure; magnetism; density functional theory; ground state; magnetic properties; electron density; melting

Citation Formats


                    Shanavas, K. V., Singh, David J., and He, Ruihua. Itinerant magnetism in metallic CuFe2Ge2.  United States: N. p., 2015. 
Web.  doi:10.1371/journal.pone.0121186.

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                    Shanavas, K. V., Singh, David J., & He, Ruihua. Itinerant magnetism in metallic CuFe2Ge2.  United States.  https://doi.org/10.1371/journal.pone.0121186

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                    Shanavas, K. V., Singh, David J., and He, Ruihua. Wed .  
"Itinerant magnetism in metallic CuFe2Ge2".  United States.  https://doi.org/10.1371/journal.pone.0121186.  https://www.osti.gov/servlets/purl/1185908.

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@article{osti_1185908,

  title        = {Itinerant magnetism in metallic CuFe2Ge2},

  author       = {Shanavas, K. V. and Singh, David J. and He, Ruihua},

  abstractNote = {Theoretical calculations are performed to understand the electronic structure and magnetic properties of CuFe2Ge2. The band structure reveals large electron density N(EF) at the Fermi level suggesting a strong itinerant character of magnetism. The Fermi surface is dominated by two dimensional sheet like structures, with potentially strong nesting between them. The magnetic ground state appears to be ferromagnetic along a and antiferromagnetic in other directions. The results show that CuFe2Ge2 is an antiferromagnetic metal, with similarities to the Fe-based superconductors; such as magnetism with substantial itinerant character and coupling between magnetic order and electrons at the Fermi energy.},

  doi          = {10.1371/journal.pone.0121186},

  journal      = {PLoS ONE},

  number       = 3,

  volume       = 10,

  place        = {United States},

  year         = {Wed Mar 25 00:00:00 EDT 2015},

  month        = {Wed Mar 25 00:00:00 EDT 2015}

}

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Works referenced in this record:

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Perdew, John P.; Burke, Kieron; Wang, Yue
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Unconventional Superconductivity with a Sign Reversal in the Order Parameter of ${LaFeAsO}_{1 - x} F_{x}$
journal, July 2008

Mazin, I. I.; Singh, D. J.; Johannes, M. D.
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journal, April 2004

Aguayo, A.; Mazin, I.; Singh, D.
Physical Review Letters, Vol. 92, Issue 14
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Unconventional sign-changing superconductivity near quantum criticality in YFe $_{2}$ Ge $_{2}$
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Magnetism and its microscopic origin in iron-based high-temperature superconductors
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Nature Physics, Vol. 8, Issue 10
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Superconductivity at 41 K and Its Competition with Spin-Density-Wave Instability in Layered ${CeO}_{1 - x} F_{x} FeAs$
journal, June 2008

Chen, G. F.; Li, Z.; Wu, D.
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Evidence for Strong Itinerant Spin Fluctuations in the Normal State of ${CeFeAsO}_{0.89} F_{0.11}$ Iron-Oxypnictide Superconductors
journal, December 2008

Bondino, F.; Magnano, E.; Malvestuto, M.
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Theoretical analysis of doped graphene as cathode catalyst in Li-O2 and Na-O2 batteries -- the impact of the computational scheme
preprint, January 2020

Novčić, Katarina A.; Dobrota, Ana S.; Petković, Milena
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Works referencing / citing this record:

Competing magnetic ground states and their coupling to the crystal lattice in CuFe2Ge2
journal, October 2016

May, Andrew F.; Calder, Stuart; Parker, David S.
Scientific Reports, Vol. 6, Issue 1
DOI: 10.1038/srep35325

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Title: Itinerant magnetism in metallic CuFe2Ge2

Abstract

Citation Formats

Generalized gradient approximation for the exchange-correlation hole of a many-electron system journal, December 1996

Density Functional Study of LaFeAsO 1 − x F x : A Low Carrier Density Superconductor Near Itinerant Magnetism journal, June 2008

Problems with reconciling density functional theory calculations with experiment in ferropnictides journal, August 2008

Ab initiomolecular dynamics for liquid metals journal, January 1993

Progress in Neutron Scattering Studies of Spin Excitations in High- T c Cuprates journal, January 2012

Unconventional Superconductivity with a Sign Reversal in the Order Parameter of LaFeAsO 1 − x F x journal, July 2008

Superconductivity in iron compounds journal, December 2011

Why N i 3 A l Is an Itinerant Ferromagnet but N i 3 G a Is Not journal, April 2004

Unconventional sign-changing superconductivity near quantum criticality in YFe 2 Ge 2 journal, January 2014

Magnetism and its microscopic origin in iron-based high-temperature superconductors journal, October 2012

Superconductivity at 41 K and Its Competition with Spin-Density-Wave Instability in Layered CeO 1 − x F x FeAs journal, June 2008

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

Evidence for Strong Itinerant Spin Fluctuations in the Normal State of CeFeAsO 0.89 F 0.11 Iron-Oxypnictide Superconductors journal, December 2008

Fermi liquid breakdown and evidence for superconductivity in YFe 2 Ge 2 : Fermi liquid breakdown and evidence for superconductivity in YFe journal, September 2014

Superconductivity and magnetism in YFe 2 Ge 2 journal, January 2014

Theoretical analysis of doped graphene as cathode catalyst in Li-O2 and Na-O2 batteries -- the impact of the computational scheme preprint, January 2020

Competing magnetic ground states and their coupling to the crystal lattice in CuFe2Ge2 journal, October 2016

Title: Itinerant magnetism in metallic CuFe₂Ge₂

Generalized gradient approximation for the exchange-correlation hole of a many-electron system
journal, December 1996

Density Functional Study of ${LaFeAsO}_{1 - x} F_{x}$ : A Low Carrier Density Superconductor Near Itinerant Magnetism
journal, June 2008

Problems with reconciling density functional theory calculations with experiment in ferropnictides
journal, August 2008

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Progress in Neutron Scattering Studies of Spin Excitations in High- T _c Cuprates
journal, January 2012

Unconventional Superconductivity with a Sign Reversal in the Order Parameter of ${LaFeAsO}_{1 - x} F_{x}$
journal, July 2008

Superconductivity in iron compounds
journal, December 2011

Why ${N i}_{3} A l$ Is an Itinerant Ferromagnet but ${N i}_{3} G a$ Is Not
journal, April 2004

Unconventional sign-changing superconductivity near quantum criticality in YFe $_{2}$ Ge $_{2}$
journal, January 2014

Magnetism and its microscopic origin in iron-based high-temperature superconductors
journal, October 2012

Superconductivity at 41 K and Its Competition with Spin-Density-Wave Instability in Layered ${CeO}_{1 - x} F_{x} FeAs$
journal, June 2008

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

Evidence for Strong Itinerant Spin Fluctuations in the Normal State of ${CeFeAsO}_{0.89} F_{0.11}$ Iron-Oxypnictide Superconductors
journal, December 2008

Fermi liquid breakdown and evidence for superconductivity in YFe ₂ Ge ₂ : Fermi liquid breakdown and evidence for superconductivity in YFe
journal, September 2014

Superconductivity and magnetism in YFe $_{2}$ Ge $_{2}$
journal, January 2014

Theoretical analysis of doped graphene as cathode catalyst in Li-O2 and Na-O2 batteries -- the impact of the computational scheme
preprint, January 2020

Competing magnetic ground states and their coupling to the crystal lattice in CuFe2Ge2
journal, October 2016