Combining electronic structure and many-body theory with large databases: A method for predicting the nature of 4 f states in Ce compounds

Herper, H. C.; Ahmed, T.; Wills, J. M.; Di Marco, I.; Björkman, T.; Iuşan, D.; Balatsky, A. V.; Eriksson, O.

doi:10.1103/PhysRevMaterials.1.033802

Title: Combining electronic structure and many-body theory with large databases: A method for predicting the nature of $4 f$ states in Ce compounds

Authors:: Herper, H. C.; Ahmed, T.; Wills, J. M.; Di Marco, I.; Björkman, T.; Iuşan, D.; Balatsky, A. V.; Eriksson, O.

Publication Date:: 2017-08-28

Sponsoring Org.:: USDOE

OSTI Identifier:: 1377109

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Name: Physical Review Materials Journal Volume: 1 Journal Issue: 3; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Herper, H. C., Ahmed, T., Wills, J. M., Di Marco, I., Björkman, T., Iuşan, D., Balatsky, A. V., and Eriksson, O. Combining electronic structure and many-body theory with large databases: A method for predicting the nature of 4 f states in Ce compounds.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevMaterials.1.033802.

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                    Herper, H. C., Ahmed, T., Wills, J. M., Di Marco, I., Björkman, T., Iuşan, D., Balatsky, A. V., & Eriksson, O. Combining electronic structure and many-body theory with large databases: A method for predicting the nature of 4 f states in Ce compounds.  United States.  https://doi.org/10.1103/PhysRevMaterials.1.033802

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                    Herper, H. C., Ahmed, T., Wills, J. M., Di Marco, I., Björkman, T., Iuşan, D., Balatsky, A. V., and Eriksson, O. Mon .  
"Combining electronic structure and many-body theory with large databases: A method for predicting the nature of 4 f states in Ce compounds".  United States.  https://doi.org/10.1103/PhysRevMaterials.1.033802.

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@article{osti_1377109,

  title        = {Combining electronic structure and many-body theory with large databases: A method for predicting the nature of 4 f states in Ce compounds},

  author       = {Herper, H. C. and Ahmed, T. and Wills, J. M. and Di Marco, I. and Björkman, T. and Iuşan, D. and Balatsky, A. V. and Eriksson, O.},

  abstractNote = {},

  doi          = {10.1103/PhysRevMaterials.1.033802},

  journal      = {Physical Review Materials},

  number       = 3,

  volume       = 1,

  place        = {United States},

  year         = {2017},

  month        = {8}

}

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Title: Combining electronic structure and many-body theory with large databases: A method for predicting the nature of 4 f states in Ce compounds

Citation Formats

Core-level binding-energy shifts for the metallic elements journal, May 1980

Magnetic and transport properties of anomalous Ce-monopnictides journal, February 1983

Francis Galton's Account of the Invention of Correlation journal, May 1989

Unusual low-temperature properties of Ce compounds journal, February 1992

Optical evidence of 4f-band formation in CeN journal, April 1997

Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La–Lu) journal, December 2014

Recent developments in high-energy spectroscopies of Kondo systems journal, August 1996

Kondo Interactions and Magnetic Correlations in CePt 2 Nanocrystals journal, April 2007

Hubbard parameters for metallic Ce journal, April 1992

Data mining and accelerated electronic structure theory as a tool in the search for new functional materials journal, February 2009

Charge dynamics of Ce-based compounds: Connection between the mixed valent and Kondo-insulator states journal, February 1996

Anomalous NMR magnetic shifts in CeCoIn 5 journal, October 2001

Magnetic properties of the heavy-fermion antiferromagnet CeMg 3 journal, April 2011

Use of CeO2-based oxides in the three-way catalysis journal, April 1999

Superconductivity in the Presence of Strong Pauli Paramagnetism: Ce Cu 2 Si 2 journal, December 1979

Specific Heat of a New Dense-Kondo System CeTIn (T=Ni, Pd, Pt) journal, February 1990

Effect of cerium on the mechanical properties of 15Kh1M1F steel journal, August 1963

Cerium in structural and stainless steels and cast iron journal, August 1963

Total energy and band structure of the 3 d , 4 d , and 5 d metals journal, March 1992

f -electron hybridization and heavy-fermion compounds journal, April 1985

CePdSb: A possible ferromagnetic Kondo-lattice system journal, March 1991

Estimate of the Coulomb correlation energy in CeAg 2 Ge 2 from inverse photoemission and high resolution photoemission spectroscopy journal, July 2014

Method for Calculating Valence Stability in Lanthanide Systems journal, December 1997

Reproducibility in density functional theory calculations of solids journal, March 2016

Calculation of the magnetic susceptibility of a cerium Kondo system in the Anderson model journal, April 1977

Functional designed to include surface effects in self-consistent density functional theory journal, August 2005

Cerium-doped fluoride lasers journal, October 2004

Density-functional calculation of CeO2 surfaces and prediction of effects of oxygen partial pressure and temperature on stabilities journal, August 2005

Neutron scattering study of the quasi-elastic spectral width in CeMg, CeMg 3 and NdMg3 intermetallic compounds journal, January 1985

Kondo behavior, ferromagnetic correlations, and crystal fields in the heavy-fermion compounds Ce 3 X ( X = In , Sn ) journal, June 2010

Criteria for the occurence of ferromagnetism and weak magnetic order in narrow-band metals journal, September 1991

α-γ transition in Ce: A detailed analysis of electron spectroscopy journal, April 1992

Hubbard model in infinite dimensions journal, March 1992

Variation of the LDA + U method appropriate to f -state localization: Application to magneto-optical properties journal, April 2000

Correlation between the hybridization strength and the Ce to Ce-ligand spacing in CeT2X2 compounds journal, February 1995

Resonance and Anti-Resonance in Inverse Photoemission: Discriminating Localized and Extended States in Cerium Systems journal, March 1995

Single Crystal Growth and Electrical Properties of CeRh 2 and CeIr 2 journal, April 1994

Spectral and Magnetic Properties of α - and γ -Ce from Dynamical Mean-Field Theory and Local Density Approximation journal, December 2001

The Ce 4f electronic structure in CeCo 2 Ge 2 : a soft x-ray resonant photoemission investigation journal, September 2006

CIF2Cell: Generating geometries for electronic structure programs journal, May 2011

The AM05 density functional applied to solids journal, February 2008

Bandlike character of 4 f electrons in CeRh 3 journal, September 1992

Heavy fermion state in CeCu 6 journal, January 1987

Electronic structures in cerium monopnictides journal, January 1987

Nature of the 5 f states in actinide metals journal, February 2009

Cerium-based conversion coatings on aluminium alloys: a process review journal, June 2013

Correlated electronic structure and chemical bonding of cerium pnictides and γ -Ce journal, September 2012

The Kondo Problem to Heavy Fermions book, January 1993

Correlated Lattice Fermions in d = ∞ Dimensions journal, January 1989

Thermodynamic properties of the ternary compounds CeM2Ge2 journal, December 1988

Ab-initio Calculation Method for Electronic Structures of Charged Surfaces Using Repeated Slab and Density-Variable Charge Sheets journal, April 2007

4 f -Band Magnetism in Ce Fe 2 journal, June 1988

Analysis of some physical properties of cerium compounds in the Anderson model journal, January 1978

Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions journal, January 1996

High-resolution photoemission study of the low-energy excitations in 4 f -electron systems journal, November 1990

Hybridization strength in Ce compounds: A local-density study journal, December 1994

Hybridization gap in Ce 3 Bi 4 Pt 3 journal, October 1990

Auger effect in high-resolution Ce 3 d − e d g e resonant photoemission journal, April 2003

Synthesis of band and model Hamiltonian theory for hybridizing cerium systems journal, September 1987

The α-γ transition in cerium is a Mott transition journal, September 1974

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Title: Combining electronic structure and many-body theory with large databases: A method for predicting the nature of $4 f$ states in Ce compounds

Core-level binding-energy shifts for the metallic elements
journal, May 1980

Magnetic and transport properties of anomalous Ce-monopnictides
journal, February 1983

Francis Galton's Account of the Invention of Correlation
journal, May 1989

Unusual low-temperature properties of Ce compounds
journal, February 1992

Optical evidence of 4f-band formation in CeN
journal, April 1997

Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La–Lu)
journal, December 2014

Recent developments in high-energy spectroscopies of Kondo systems
journal, August 1996

Kondo Interactions and Magnetic Correlations in ${CePt}_{2}$ Nanocrystals
journal, April 2007

Hubbard parameters for metallic Ce
journal, April 1992

Data mining and accelerated electronic structure theory as a tool in the search for new functional materials
journal, February 2009

Charge dynamics of Ce-based compounds: Connection between the mixed valent and Kondo-insulator states
journal, February 1996

Anomalous NMR magnetic shifts in ${CeCoIn}_{5}$
journal, October 2001

Magnetic properties of the heavy-fermion antiferromagnet CeMg $_{3}$
journal, April 2011

Use of CeO2-based oxides in the three-way catalysis
journal, April 1999

Superconductivity in the Presence of Strong Pauli Paramagnetism: Ce ${Cu}_{2}$ ${Si}_{2}$
journal, December 1979

Specific Heat of a New Dense-Kondo System CeTIn (T=Ni, Pd, Pt)
journal, February 1990

Effect of cerium on the mechanical properties of 15Kh1M1F steel
journal, August 1963

Cerium in structural and stainless steels and cast iron
journal, August 1963

Total energy and band structure of the 3 d , 4 d , and 5 d metals
journal, March 1992

f -electron hybridization and heavy-fermion compounds
journal, April 1985

CePdSb: A possible ferromagnetic Kondo-lattice system
journal, March 1991

Estimate of the Coulomb correlation energy in CeAg ₂ Ge ₂ from inverse photoemission and high resolution photoemission spectroscopy
journal, July 2014

Method for Calculating Valence Stability in Lanthanide Systems
journal, December 1997

Reproducibility in density functional theory calculations of solids
journal, March 2016

Calculation of the magnetic susceptibility of a cerium Kondo system in the Anderson model
journal, April 1977

Functional designed to include surface effects in self-consistent density functional theory
journal, August 2005

Cerium-doped fluoride lasers
journal, October 2004

Density-functional calculation of CeO2 surfaces and prediction of effects of oxygen partial pressure and temperature on stabilities
journal, August 2005

Neutron scattering study of the quasi-elastic spectral width in CeMg, CeMg 3 and NdMg3 intermetallic compounds
journal, January 1985

Kondo behavior, ferromagnetic correlations, and crystal fields in the heavy-fermion compounds ${Ce}_{3} X$ $(X = In, Sn)$
journal, June 2010

Criteria for the occurence of ferromagnetism and weak magnetic order in narrow-band metals
journal, September 1991

α-γ transition in Ce: A detailed analysis of electron spectroscopy
journal, April 1992

Hubbard model in infinite dimensions
journal, March 1992

Variation of the $LDA + U$ method appropriate to f -state localization: Application to magneto-optical properties
journal, April 2000

Correlation between the hybridization strength and the Ce to Ce-ligand spacing in CeT2X2 compounds
journal, February 1995

Resonance and Anti-Resonance in Inverse Photoemission: Discriminating Localized and Extended States in Cerium Systems
journal, March 1995

Single Crystal Growth and Electrical Properties of CeRh ₂ and CeIr ₂
journal, April 1994

Spectral and Magnetic Properties of $α$ - and $γ$ -Ce from Dynamical Mean-Field Theory and Local Density Approximation
journal, December 2001

The Ce 4f electronic structure in CeCo ₂ Ge ₂ : a soft x-ray resonant photoemission investigation
journal, September 2006

CIF2Cell: Generating geometries for electronic structure programs
journal, May 2011

The AM05 density functional applied to solids
journal, February 2008

Bandlike character of 4 f electrons in ${CeRh}_{3}$
journal, September 1992

Heavy fermion state in CeCu 6
journal, January 1987

Electronic structures in cerium monopnictides
journal, January 1987

Nature of the $5 f$ states in actinide metals
journal, February 2009

Cerium-based conversion coatings on aluminium alloys: a process review
journal, June 2013

Correlated electronic structure and chemical bonding of cerium pnictides and $γ$ -Ce
journal, September 2012

The Kondo Problem to Heavy Fermions
book, January 1993

Correlated Lattice Fermions in $d = \infty$ Dimensions
journal, January 1989

Thermodynamic properties of the ternary compounds CeM2Ge2
journal, December 1988

Ab-initio Calculation Method for Electronic Structures of Charged Surfaces Using Repeated Slab and Density-Variable Charge Sheets
journal, April 2007

$4 f$ -Band Magnetism in Ce ${Fe}_{2}$
journal, June 1988

Analysis of some physical properties of cerium compounds in the Anderson model
journal, January 1978

Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
journal, January 1996

High-resolution photoemission study of the low-energy excitations in 4 f -electron systems
journal, November 1990

Hybridization strength in Ce compounds: A local-density study
journal, December 1994

Hybridization gap in ${Ce}_{3}$ ${Bi}_{4}$ ${Pt}_{3}$
journal, October 1990

Auger effect in high-resolution Ce $3 d - e d g e$ resonant photoemission
journal, April 2003

Synthesis of band and model Hamiltonian theory for hybridizing cerium systems
journal, September 1987

The α-γ transition in cerium is a Mott transition
journal, September 1974

Kondo Effect in CeX _c (X _c = S, Se, Te) Studied by Electrical Resistivity Measurements under High Pressure
journal, March 2016