Slave boson theory of orbital differentiation with crystal field effects: Application to UO2

Lanatà, Nicola; Yao, Yongxin; Deng, Xiaoyu; Dobrosavljević, Vladimir; Kotliar, Gabriel

doi:10.1103/PhysRevLett.118.126401

Title: Slave boson theory of orbital differentiation with crystal field effects: Application to ${UO}_{2}$

Authors:

Lanatà, Nicola ^[1]; Yao, Yongxin ^[2]; Deng, Xiaoyu ^[3]; Dobrosavljević, Vladimir ^[1]; Kotliar, Gabriel ^[4]

Florida State Univ., Tallahassee, FL (United States)
Ames Lab. and Iowa State Univ., Ames, IA (United States)
Rutgers Univ., Piscataway, NJ (United States)
Rutgers Univ., Piscataway, NJ (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)

Publication Date:: Thu Mar 23 00:00:00 EDT 2017

Research Org.:: Ames Lab., Ames, IA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1355902

Alternate Identifier(s):: OSTI ID: 1348053; OSTI ID: 1357791

Report Number(s):: IS-J-9331
Journal ID: ISSN 0031-9007; PRLTAO; TRN: US1702729

Grant/Contract Number:: DMR-1410132; AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Volume: 118; Journal Issue: 12; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS

Citation Formats


                    Lanatà, Nicola, Yao, Yongxin, Deng, Xiaoyu, Dobrosavljević, Vladimir, and Kotliar, Gabriel. Slave boson theory of orbital differentiation with crystal field effects: Application to UO2.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevLett.118.126401.

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                    Lanatà, Nicola, Yao, Yongxin, Deng, Xiaoyu, Dobrosavljević, Vladimir, & Kotliar, Gabriel. Slave boson theory of orbital differentiation with crystal field effects: Application to UO2.  United States.  https://doi.org/10.1103/PhysRevLett.118.126401

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                    Lanatà, Nicola, Yao, Yongxin, Deng, Xiaoyu, Dobrosavljević, Vladimir, and Kotliar, Gabriel. Thu .  
"Slave boson theory of orbital differentiation with crystal field effects: Application to UO2".  United States.  https://doi.org/10.1103/PhysRevLett.118.126401.  https://www.osti.gov/servlets/purl/1355902.

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@article{osti_1355902,

  title        = {Slave boson theory of orbital differentiation with crystal field effects: Application to UO2},

  author       = {Lanatà, Nicola and Yao, Yongxin and Deng, Xiaoyu and Dobrosavljević, Vladimir and Kotliar, Gabriel},

  abstractNote = {},

  doi          = {10.1103/PhysRevLett.118.126401},

  journal      = {Physical Review Letters},

  number       = 12,

  volume       = 118,

  place        = {United States},

  year         = {Thu Mar 23 00:00:00 EDT 2017},

  month        = {Thu Mar 23 00:00:00 EDT 2017}

}

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Works referenced in this record:

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Covalency in oxidized uranium
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Works referencing / citing this record:

Connection between Mott physics and crystal structure in a series of transition metal binary compounds
journal, March 2019

Lanatà, Nicola; Lee, Tsung-Han; Yao, Yong-Xin
npj Computational Materials, Vol. 5, Issue 1
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Origins of the odd optical observables in plutonium and americium tungstates
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Cross, Justin N.; Lee, Tsung-Han; Kang, Chang-Jong
Chemical Science, Vol. 10, Issue 26
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Correlated materials design: prospects and challenges
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Adler, Ran; Kang, Chang-Jong; Yee, Chuck-Hou
Reports on Progress in Physics, Vol. 82, Issue 1
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Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations
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Hou, Ling; Li, Wei-Dong; Wang, Fangwei
Physical Review B, Vol. 96, Issue 23
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Dynamical mean-field theory, density-matrix embedding theory, and rotationally invariant slave bosons: A unified perspective
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Ayral, Thomas; Lee, Tsung-Han; Kotliar, Gabriel
Physical Review B, Vol. 96, Issue 23
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Correlation-driven Lifshitz transition and orbital order in a two-band Hubbard model
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Grandi, F.; Amaricci, A.; Capone, M.
Physical Review B, Vol. 98, Issue 4
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Site and orbital selective correlations in $β$ -Pu
journal, March 2019

Brito, W. H.; Kotliar, G.
Physical Review B, Vol. 99, Issue 12
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Rigorous symmetry adaptation of multiorbital rotationally invariant slave-boson theory with application to Hund's rules physics
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Piefke, Christoph; Lechermann, Frank
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Dynamical Mean Field Theory, Density-Matrix Embedding Theory and Rotationally Invariant Slave Bosons: a Unified Perspective
text, January 2017

Ayral, Thomas; Lee, Tsung-Han; Kotliar, Gabriel
arXiv
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Correlation-driven Lifshitz transition and orbital order in a two-band Hubbard model
text, January 2018

Grandi, Francesco; Amaricci, Adriano; Capone, Massimo
arXiv
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Correlated materials design: prospects and challenges
text, January 2018

Adler, Ran; Kang, Chang-Jong; Yee, Chuck-Hou
arXiv
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Site and orbital selective correlations in $β$-Pu
text, January 2018

Brito, W. H.; Kotliar, G.
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Title: Slave boson theory of orbital differentiation with crystal field effects: Application to UO 2

Citation Formats

A first-order Mott transition in LixCoO2 journal, August 2004

New Functional Integral Approach to Strongly Correlated Fermi Systems: The Gutzwiller Approximation as a Saddle Point journal, September 1986

Orbital-Selective Mott Transitions in the Degenerate Hubbard Model journal, May 2004

Phonon spectrum, thermodynamic properties, and pressure-temperature phase diagram of uranium dioxide journal, September 2013

Hybrid Density-Functional Theory and the Insulating Gap of U O 2 journal, December 2002

Origin of Low Thermal Conductivity in Nuclear Fuels journal, June 2008

Electronic structure and core-level spectra of light actinide dioxides in the dynamical mean-field theory journal, August 2015

Orbital selectivity in Hund's metals: The iron chalcogenides journal, January 2013

Electronic correlation and transport properties of nuclear fuel materials journal, November 2011

Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides journal, January 2006

Behavior of actinide dioxides under pressure: U O 2 and Th O 2 journal, July 2004

Reconstruction of Molecular Orbital Densities from Photoemission Data journal, September 2009

Spin-rotation-invariant slave-boson approach to the Hubbard model journal, October 1989

Crystal field and magnetic structure of UO 2 journal, February 2011

Structural behavior of uranium dioxide under pressure by LSDA + U calculations journal, February 2007

Probing 5 f -state configurations in URu 2 Si 2 with U L III -edge resonant x-ray emission spectroscopy journal, July 2016

Orbital Specificity in the Unoccupied States of UO 2 from Resonant Inverse Photoelectron Spectroscopy journal, October 2011

Inhomogeneous Electron Gas journal, November 1964

Hybridization of Organic Molecular Orbitals with Substrate States at Interfaces: PTCDA on Silver journal, June 2010

Electronic structure and Coulomb correlation energy in UO2 single crystal journal, February 1980

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method journal, January 1997

Orbital-Selective Mott Transition out of Band Degeneracy Lifting journal, March 2009

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

Neutron-Diffraction Study of Antiferromagnetism in U O 2 journal, November 1965

Rotationally invariant slave-boson formalism and momentum dependence of the quasiparticle weight journal, October 2007

Equivalence of Gutzwiller and slave-boson mean-field theories for multiband Hubbard models journal, November 2007

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

Fermi-surface evolution across the magnetic phase transition in the Kondo lattice model journal, October 2008

Covalency in oxidized uranium journal, July 2015

Microscopic theory of the insulating electronic ground states of the actinide dioxides AnO 2 (An = U, Np, Pu, Am, and Cm) journal, November 2013

Crystal fields in UO 2 - revisited journal, November 2010

Coulomb correlations and the Wigner–Mott transition journal, October 2008

5 f -electron states in uranium dioxide investigated using high-resolution neutron spectroscopy journal, July 1989

Multipolar interactions in f -electron systems: The paradigm of actinide dioxides journal, June 2009

Magnetic structure and electric-field gradients of uranium dioxide: An ab initio study journal, April 2004

Variational results as saddle-point approximations: The Anderson impurity model journal, August 1990

Oxidation and aging in U and Pu probed by spin-orbit sum rule analysis: Indications for covalent metal-oxide bonds journal, January 2006

Antiferromagnetism and d -wave superconductivity in cuprates: A cluster dynamical mean-field theory journal, October 2000

Connection between Mott physics and crystal structure in a series of transition metal binary compounds journal, March 2019

Origins of the odd optical observables in plutonium and americium tungstates journal, January 2019

Correlated materials design: prospects and challenges journal, December 2018

Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations journal, December 2017

Dynamical mean-field theory, density-matrix embedding theory, and rotationally invariant slave bosons: A unified perspective journal, December 2017

Correlation-driven Lifshitz transition and orbital order in a two-band Hubbard model journal, July 2018

Site and orbital selective correlations in β -Pu journal, March 2019

Rigorous symmetry adaptation of multiorbital rotationally invariant slave-boson theory with application to Hund's rules physics text, January 2017

Dynamical Mean Field Theory, Density-Matrix Embedding Theory and Rotationally Invariant Slave Bosons: a Unified Perspective text, January 2017

Correlation-driven Lifshitz transition and orbital order in a two-band Hubbard model text, January 2018

Correlated materials design: prospects and challenges text, January 2018

Site and orbital selective correlations in $β$-Pu text, January 2018

Title: Slave boson theory of orbital differentiation with crystal field effects: Application to ${UO}_{2}$

A first-order Mott transition in LixCoO2
journal, August 2004

New Functional Integral Approach to Strongly Correlated Fermi Systems: The Gutzwiller Approximation as a Saddle Point
journal, September 1986

Orbital-Selective Mott Transitions in the Degenerate Hubbard Model
journal, May 2004

Phonon spectrum, thermodynamic properties, and pressure-temperature phase diagram of uranium dioxide
journal, September 2013

Hybrid Density-Functional Theory and the Insulating Gap of ${U O}_{2}$
journal, December 2002

Origin of Low Thermal Conductivity in Nuclear Fuels
journal, June 2008

Electronic structure and core-level spectra of light actinide dioxides in the dynamical mean-field theory
journal, August 2015

Orbital selectivity in Hund's metals: The iron chalcogenides
journal, January 2013

Electronic correlation and transport properties of nuclear fuel materials
journal, November 2011

Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides
journal, January 2006

Behavior of actinide dioxides under pressure: $U O_{2}$ and $Th O_{2}$
journal, July 2004

Reconstruction of Molecular Orbital Densities from Photoemission Data
journal, September 2009

Spin-rotation-invariant slave-boson approach to the Hubbard model
journal, October 1989

Crystal field and magnetic structure of UO $_{2}$
journal, February 2011

Structural behavior of uranium dioxide under pressure by $LSDA + U$ calculations
journal, February 2007

Probing $5 f$ -state configurations in ${URu}_{2} {Si}_{2}$ with U $L_{III}$ -edge resonant x-ray emission spectroscopy
journal, July 2016

Orbital Specificity in the Unoccupied States of ${UO}_{2}$ from Resonant Inverse Photoelectron Spectroscopy
journal, October 2011

Inhomogeneous Electron Gas
journal, November 1964

Hybridization of Organic Molecular Orbitals with Substrate States at Interfaces: PTCDA on Silver
journal, June 2010

Electronic structure and Coulomb correlation energy in UO2 single crystal
journal, February 1980

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997

Orbital-Selective Mott Transition out of Band Degeneracy Lifting
journal, March 2009

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

Neutron-Diffraction Study of Antiferromagnetism in U $O_{2}$
journal, November 1965

Rotationally invariant slave-boson formalism and momentum dependence of the quasiparticle weight
journal, October 2007

Equivalence of Gutzwiller and slave-boson mean-field theories for multiband Hubbard models
journal, November 2007

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

Fermi-surface evolution across the magnetic phase transition in the Kondo lattice model
journal, October 2008

Covalency in oxidized uranium
journal, July 2015

Microscopic theory of the insulating electronic ground states of the actinide dioxides AnO $_{2}$ (An = U, Np, Pu, Am, and Cm)
journal, November 2013

Crystal fields in UO ₂ - revisited
journal, November 2010

Coulomb correlations and the Wigner–Mott transition
journal, October 2008

5 f -electron states in uranium dioxide investigated using high-resolution neutron spectroscopy
journal, July 1989

Multipolar interactions in $f$ -electron systems: The paradigm of actinide dioxides
journal, June 2009

Magnetic structure and electric-field gradients of uranium dioxide: An ab initio study
journal, April 2004

Variational results as saddle-point approximations: The Anderson impurity model
journal, August 1990

Oxidation and aging in U and Pu probed by spin-orbit sum rule analysis: Indications for covalent metal-oxide bonds
journal, January 2006

Antiferromagnetism and d -wave superconductivity in cuprates: A cluster dynamical mean-field theory
journal, October 2000

Connection between Mott physics and crystal structure in a series of transition metal binary compounds
journal, March 2019

Origins of the odd optical observables in plutonium and americium tungstates
journal, January 2019

Correlated materials design: prospects and challenges
journal, December 2018

Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations
journal, December 2017

Dynamical mean-field theory, density-matrix embedding theory, and rotationally invariant slave bosons: A unified perspective
journal, December 2017

Correlation-driven Lifshitz transition and orbital order in a two-band Hubbard model
journal, July 2018

Site and orbital selective correlations in $β$ -Pu
journal, March 2019

Rigorous symmetry adaptation of multiorbital rotationally invariant slave-boson theory with application to Hund's rules physics
text, January 2017

Dynamical Mean Field Theory, Density-Matrix Embedding Theory and Rotationally Invariant Slave Bosons: a Unified Perspective
text, January 2017

Correlation-driven Lifshitz transition and orbital order in a two-band Hubbard model
text, January 2018

Correlated materials design: prospects and challenges
text, January 2018

Site and orbital selective correlations in $β$-Pu
text, January 2018