Lattice dynamics of neodymium: Influence of 4 f electron correlations

Waller, O.; Piekarz, P.; Bosak, A.; Jochym, P. T.; Ibrahimkutty, S.; Seiler, A.; Krisch, M.; Baumbach, T.; Parlinski, K.; Stankov, S.

doi:10.1103/PhysRevB.94.014303

Title: Lattice dynamics of neodymium: Influence of $4 f$ electron correlations

Authors:: Waller, O.; Piekarz, P.; Bosak, A.; Jochym, P. T.; Ibrahimkutty, S.; Seiler, A.; Krisch, M.; Baumbach, T.; Parlinski, K.; Stankov, S.

Publication Date:: Tue Jul 05 00:00:00 EDT 2016

Sponsoring Org.:: USDOE

OSTI Identifier:: 1260305

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 94 Journal Issue: 1; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Waller, O., Piekarz, P., Bosak, A., Jochym, P. T., Ibrahimkutty, S., Seiler, A., Krisch, M., Baumbach, T., Parlinski, K., and Stankov, S. Lattice dynamics of neodymium: Influence of 4 f electron correlations.  United States: N. p., 2016. 
Web.  doi:10.1103/PhysRevB.94.014303.

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                    Waller, O., Piekarz, P., Bosak, A., Jochym, P. T., Ibrahimkutty, S., Seiler, A., Krisch, M., Baumbach, T., Parlinski, K., & Stankov, S. Lattice dynamics of neodymium: Influence of 4 f electron correlations.  United States.  https://doi.org/10.1103/PhysRevB.94.014303

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                    Waller, O., Piekarz, P., Bosak, A., Jochym, P. T., Ibrahimkutty, S., Seiler, A., Krisch, M., Baumbach, T., Parlinski, K., and Stankov, S. Tue .  
"Lattice dynamics of neodymium: Influence of 4 f electron correlations".  United States.  https://doi.org/10.1103/PhysRevB.94.014303.

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@article{osti_1260305,

  title        = {Lattice dynamics of neodymium: Influence of 4 f electron correlations},

  author       = {Waller, O. and Piekarz, P. and Bosak, A. and Jochym, P. T. and Ibrahimkutty, S. and Seiler, A. and Krisch, M. and Baumbach, T. and Parlinski, K. and Stankov, S.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.94.014303},

  journal      = {Physical Review B},

  number       = 1,

  volume       = 94,

  place        = {United States},

  year         = {Tue Jul 05 00:00:00 EDT 2016},

  month        = {Tue Jul 05 00:00:00 EDT 2016}

}

Copy to clipboard

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Works referenced in this record:

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

Lattice dynamics of CoO from first principles
journal, March 2007

Wdowik, U. D.; Parlinski, K.
Physical Review B, Vol. 75, Issue 10
DOI: 10.1103/PhysRevB.75.104306

Projector augmented-wave method
journal, December 1994

Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953

First-principles approaches for strongly correlated materials: A theoretical chemistry perspective
journal, March 2015

Jiang, Hong
International Journal of Quantum Chemistry, Vol. 115, Issue 11
DOI: 10.1002/qua.24905

Physical properties of the rare earth metals
journal, June 1990

Gschneidner, K. A.
Bulletin of Alloy Phase Diagrams, Vol. 11, Issue 3
DOI: 10.1007/BF03029283

Atomic volumes of rare-earth metals under pressures to 40 GPa and above
journal, March 1992

Grosshans, W. A.; Holzapfel, W. B.
Physical Review B, Vol. 45, Issue 10
DOI: 10.1103/PhysRevB.45.5171

Density functionals from LDA to GGA
journal, April 1998

Ziesche, Paul; Kurth, Stefan; Perdew, John P.
Computational Materials Science, Vol. 11, Issue 2
DOI: 10.1016/S0927-0256(97)00206-1

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

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

First-Principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials
journal, April 2014

Leonov, I.; Anisimov, V. I.; Vollhardt, D.
Physical Review Letters, Vol. 112, Issue 14
DOI: 10.1103/PhysRevLett.112.146401

Elastic constants of neodymium single crystals in the temperature range 4.2–300 °K
journal, August 1976

Greiner, J. D.; Schlader, D. M.; McMasters, O. D.
Journal of Applied Physics, Vol. 47, Issue 8
DOI: 10.1063/1.323178

Self-consistency over the charge density in dynamical mean-field theory: A linear muffin-tin implementation and some physical implications
journal, December 2007

Pourovskii, L. V.; Amadon, B.; Biermann, S.
Physical Review B, Vol. 76, Issue 23
DOI: 10.1103/PhysRevB.76.235101

First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory
journal, September 1997

Anisimov, V. I.; Poteryaev, A. I.; Korotin, M. A.
Journal of Physics: Condensed Matter, Vol. 9, Issue 35
DOI: 10.1088/0953-8984/9/35/010

First-principles calculation of the electric field gradient and magnetic hyperfine field in rare-earth metals (Gd to Lu) and dilute alloys with Cd
journal, October 2010

Mohanta, S. K.; Mishra, S. N.; Srivastava, S. K.
Solid State Communications, Vol. 150, Issue 37-38
DOI: 10.1016/j.ssc.2010.07.012

The density functional formalism, its applications and prospects
journal, July 1989

Jones, R. O.; Gunnarsson, O.
Reviews of Modern Physics, Vol. 61, Issue 3
DOI: 10.1103/RevModPhys.61.689

Electronic structure calculations with dynamical mean-field theory
journal, August 2006

Kotliar, G.; Savrasov, S. Y.; Haule, K.
Reviews of Modern Physics, Vol. 78, Issue 3
DOI: 10.1103/RevModPhys.78.865

Electronic Structure
book, January 2004

Martin, Richard M.
DOI: 10.1017/CBO9780511805769

Computing total energies in complex materials using charge self-consistent DFT + DMFT
journal, December 2014

Park, Hyowon; Millis, Andrew J.; Marianetti, Chris A.
Physical Review B, Vol. 90, Issue 23
DOI: 10.1103/PhysRevB.90.235103

Ground-state properties of rare-earth metals: an evaluation of density-functional theory
journal, September 2014

Söderlind, Per; Turchi, P. E. A.; Landa, A.
Journal of Physics: Condensed Matter, Vol. 26, Issue 41
DOI: 10.1088/0953-8984/26/41/416001

Ab initio calculations of the Hubbard $U$ for the early lanthanides using the constrained random-phase approximation
journal, September 2013

Nilsson, F.; Sakuma, R.; Aryasetiawan, F.
Physical Review B, Vol. 88, Issue 12
DOI: 10.1103/PhysRevB.88.125123

Vibrational properties of MnO and NiO from DFT $+ U$ -based density functional perturbation theory
journal, October 2011

Floris, A.; de Gironcoli, S.; Gross, E. K. U.
Physical Review B, Vol. 84, Issue 16
DOI: 10.1103/PhysRevB.84.161102

Origin of the Verwey transition in magnetite: Group theory, electronic structure, and lattice dynamics study
journal, October 2007

Piekarz, Przemysław; Parlinski, Krzysztof; Oleś, Andrzej M.
Physical Review B, Vol. 76, Issue 16
DOI: 10.1103/PhysRevB.76.165124

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
journal, July 2013

Himmetoglu, Burak; Floris, Andrea; de Gironcoli, Stefano
International Journal of Quantum Chemistry, Vol. 114, Issue 1
DOI: 10.1002/qua.24521

Linear Response Calculations of Lattice Dynamics in Strongly Correlated Systems
journal, February 2003

Savrasov, S. Y.; Kotliar, G.
Physical Review Letters, Vol. 90, Issue 5
DOI: 10.1103/PhysRevLett.90.056401

$4 f$ electron delocalization and volume collapse in praseodymium metal
journal, March 2012

Bradley, Joseph A.; Moore, Kevin T.; Lipp, Magnus J.
Physical Review B, Vol. 85, Issue 10
DOI: 10.1103/PhysRevB.85.100102

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

Becke, Axel D.
The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
DOI: 10.1063/1.464913

First-Principles Determination of the Soft Mode in Cubic ${ZrO}_{2}$
journal, May 1997

Parlinski, K.; Li, Z. Q.; Kawazoe, Y.
Physical Review Letters, Vol. 78, Issue 21
DOI: 10.1103/PhysRevLett.78.4063

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 78, Issue 7
DOI: 10.1103/PhysRevLett.78.1396

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

Special points for Brillouin-zone integrations
journal, June 1976

Monkhorst, Hendrik J.; Pack, James D.
Physical Review B, Vol. 13, Issue 12, p. 5188-5192
DOI: 10.1103/PhysRevB.13.5188

Accurate calculations of phonon dispersion in CaF $_{2}$ and CeO $_{2}$
journal, July 2013

Wang, Yi; Zhang, Lei A.; Shang, Shunli
Physical Review B, Vol. 88, Issue 2
DOI: 10.1103/PhysRevB.88.024304

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

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

Density Functional Theory
book, March 2009

Sholl, David S.; Steckel, Janice A.
Wiley
DOI: 10.1002/9780470447710

Local density total energy description of ground and excited state properties of the rare earth metals
journal, September 1986

Min, B. I.; Jansen, H. J. F.; Oguchi, T.
Journal of Magnetism and Magnetic Materials, Vol. 61, Issue 1-2
DOI: 10.1016/0304-8853(86)90076-4

Free Energy from Stationary Implementation of the $DFT + DMFT$ Functional
journal, December 2015

Haule, Kristjan; Birol, Turan
Physical Review Letters, Vol. 115, Issue 25
DOI: 10.1103/PhysRevLett.115.256402

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

Metzner, Walter; Vollhardt, Dieter
Physical Review Letters, Vol. 62, Issue 3
DOI: 10.1103/PhysRevLett.62.324

Calculated Phonon Spectra of Plutonium at High Temperatures
journal, May 2003

Dai, X.
Science, Vol. 300, Issue 5621
DOI: 10.1126/science.1083428

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

Georges, Antoine; Kotliar, Gabriel; Krauth, Werner
Reviews of Modern Physics, Vol. 68, Issue 1
DOI: 10.1103/RevModPhys.68.13

Understanding the valency of rare earths from first-principles theory
journal, June 1999

Strange, P.; Svane, A.; Temmerman, W. M.
Nature, Vol. 399, Issue 6738
DOI: 10.1038/21595

The first-principles treatment of the electron-correlation and spin–orbital effects in uranium mononitride nuclear fuels
journal, January 2012

Gryaznov, Denis; Heifets, Eugene; Kotomin, Eugene
Physical Chemistry Chemical Physics, Vol. 14, Issue 13
DOI: 10.1039/c2cp40297a

Combined local-density and dynamical mean field theory calculations for the compressed lanthanides Ce, Pr, and Nd
journal, September 2005

McMahan, A. K.
Physical Review B, Vol. 72, Issue 11
DOI: 10.1103/PhysRevB.72.115125

The $α − γ$ Transition of Cerium Is Entropy Driven
journal, February 2006

Amadon, B.; Biermann, S.; Georges, A.
Physical Review Letters, Vol. 96, Issue 6
DOI: 10.1103/PhysRevLett.96.066402

Discontinuity of the chemical potential in reduced-density-matrix-functional theory for open-shell systems
journal, February 2009

Helbig, N.; Lathiotakis, N. N.; Gross, E. K. U.
Physical Review A, Vol. 79, Issue 2
DOI: 10.1103/PhysRevA.79.022504

Mechanism of the Verwey Transition in Magnetite
journal, October 2006

Piekarz, Przemysław; Parlinski, Krzysztof; Oleś, Andrzej M.
Physical Review Letters, Vol. 97, Issue 15
DOI: 10.1103/PhysRevLett.97.156402

Cohesive properties of the lanthanides: Effect of generalized gradient corrections and crystal structure
journal, August 1998

Delin, Anna; Fast, Lars; Johansson, Börje
Physical Review B, Vol. 58, Issue 8
DOI: 10.1103/PhysRevB.58.4345

Reduced density matrix functional for many-electron systems
journal, November 2008

Sharma, S.; Dewhurst, J. K.; Lathiotakis, N. N.
Physical Review B, Vol. 78, Issue 20
DOI: 10.1103/PhysRevB.78.201103

Lattice Dynamics of EuO: Evidence for Giant Spin-Phonon Coupling
journal, May 2016

Pradip, R.; Piekarz, P.; Bosak, A.
Physical Review Letters, Vol. 116, Issue 18
DOI: 10.1103/PhysRevLett.116.185501

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Title: Lattice dynamics of neodymium: Influence of 4 f electron correlations

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Lattice dynamics of CoO from first principles journal, March 2007

Projector augmented-wave method journal, December 1994

First-principles approaches for strongly correlated materials: A theoretical chemistry perspective journal, March 2015

Physical properties of the rare earth metals journal, June 1990

Atomic volumes of rare-earth metals under pressures to 40 GPa and above journal, March 1992

Density functionals from LDA to GGA journal, April 1998

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

First-Principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials journal, April 2014

Elastic constants of neodymium single crystals in the temperature range 4.2–300 °K journal, August 1976

Self-consistency over the charge density in dynamical mean-field theory: A linear muffin-tin implementation and some physical implications journal, December 2007

First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory journal, September 1997

First-principles calculation of the electric field gradient and magnetic hyperfine field in rare-earth metals (Gd to Lu) and dilute alloys with Cd journal, October 2010

The density functional formalism, its applications and prospects journal, July 1989

Electronic structure calculations with dynamical mean-field theory journal, August 2006

Electronic Structure book, January 2004

Computing total energies in complex materials using charge self-consistent DFT + DMFT journal, December 2014

Ground-state properties of rare-earth metals: an evaluation of density-functional theory journal, September 2014

Ab initio calculations of the Hubbard U for the early lanthanides using the constrained random-phase approximation journal, September 2013

Vibrational properties of MnO and NiO from DFT + U -based density functional perturbation theory journal, October 2011

Origin of the Verwey transition in magnetite: Group theory, electronic structure, and lattice dynamics study journal, October 2007

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems journal, July 2013

Linear Response Calculations of Lattice Dynamics in Strongly Correlated Systems journal, February 2003

4 f electron delocalization and volume collapse in praseodymium metal journal, March 2012

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

First-Principles Determination of the Soft Mode in Cubic ZrO 2 journal, May 1997

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal, February 1997

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Special points for Brillouin-zone integrations journal, June 1976

Accurate calculations of phonon dispersion in CaF 2 and CeO 2 journal, July 2013

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

Density Functional Theory book, March 2009

Local density total energy description of ground and excited state properties of the rare earth metals journal, September 1986

Free Energy from Stationary Implementation of the DFT + DMFT Functional journal, December 2015

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

Calculated Phonon Spectra of Plutonium at High Temperatures journal, May 2003

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

Understanding the valency of rare earths from first-principles theory journal, June 1999

The first-principles treatment of the electron-correlation and spin–orbital effects in uranium mononitride nuclear fuels journal, January 2012

Combined local-density and dynamical mean field theory calculations for the compressed lanthanides Ce, Pr, and Nd journal, September 2005

The α − γ Transition of Cerium Is Entropy Driven journal, February 2006

Discontinuity of the chemical potential in reduced-density-matrix-functional theory for open-shell systems journal, February 2009

Mechanism of the Verwey Transition in Magnetite journal, October 2006

Cohesive properties of the lanthanides: Effect of generalized gradient corrections and crystal structure journal, August 1998

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Title: Lattice dynamics of neodymium: Influence of $4 f$ electron correlations

Generalized Gradient Approximation Made Simple
journal, October 1996

Lattice dynamics of CoO from first principles
journal, March 2007

Projector augmented-wave method
journal, December 1994

First-principles approaches for strongly correlated materials: A theoretical chemistry perspective
journal, March 2015

Physical properties of the rare earth metals
journal, June 1990

Atomic volumes of rare-earth metals under pressures to 40 GPa and above
journal, March 1992

Density functionals from LDA to GGA
journal, April 1998

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

First-Principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials
journal, April 2014

Elastic constants of neodymium single crystals in the temperature range 4.2–300 °K
journal, August 1976

Self-consistency over the charge density in dynamical mean-field theory: A linear muffin-tin implementation and some physical implications
journal, December 2007

First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory
journal, September 1997

First-principles calculation of the electric field gradient and magnetic hyperfine field in rare-earth metals (Gd to Lu) and dilute alloys with Cd
journal, October 2010

The density functional formalism, its applications and prospects
journal, July 1989

Electronic structure calculations with dynamical mean-field theory
journal, August 2006

Electronic Structure
book, January 2004

Computing total energies in complex materials using charge self-consistent DFT + DMFT
journal, December 2014

Ground-state properties of rare-earth metals: an evaluation of density-functional theory
journal, September 2014

Ab initio calculations of the Hubbard $U$ for the early lanthanides using the constrained random-phase approximation
journal, September 2013

Vibrational properties of MnO and NiO from DFT $+ U$ -based density functional perturbation theory
journal, October 2011

Origin of the Verwey transition in magnetite: Group theory, electronic structure, and lattice dynamics study
journal, October 2007

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journal, July 2013

Linear Response Calculations of Lattice Dynamics in Strongly Correlated Systems
journal, February 2003

$4 f$ electron delocalization and volume collapse in praseodymium metal
journal, March 2012

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

First-Principles Determination of the Soft Mode in Cubic ${ZrO}_{2}$
journal, May 1997

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Special points for Brillouin-zone integrations
journal, June 1976

Accurate calculations of phonon dispersion in CaF $_{2}$ and CeO $_{2}$
journal, July 2013

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

Density Functional Theory
book, March 2009

Local density total energy description of ground and excited state properties of the rare earth metals
journal, September 1986

Free Energy from Stationary Implementation of the $DFT + DMFT$ Functional
journal, December 2015

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

Calculated Phonon Spectra of Plutonium at High Temperatures
journal, May 2003

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

Understanding the valency of rare earths from first-principles theory
journal, June 1999

The first-principles treatment of the electron-correlation and spin–orbital effects in uranium mononitride nuclear fuels
journal, January 2012

Combined local-density and dynamical mean field theory calculations for the compressed lanthanides Ce, Pr, and Nd
journal, September 2005

The $α − γ$ Transition of Cerium Is Entropy Driven
journal, February 2006

Discontinuity of the chemical potential in reduced-density-matrix-functional theory for open-shell systems
journal, February 2009

Mechanism of the Verwey Transition in Magnetite
journal, October 2006

Cohesive properties of the lanthanides: Effect of generalized gradient corrections and crystal structure
journal, August 1998

Reduced density matrix functional for many-electron systems
journal, November 2008

Lattice Dynamics of EuO: Evidence for Giant Spin-Phonon Coupling
journal, May 2016