Parametrization of LSDA + U for noncollinear magnetic configurations: Multipolar magnetism in UO 2

Dudarev, S. L.; Liu, P.; Andersson, D. A.; Stanek, C. R.; Ozaki, T.; Franchini, C.

doi:10.1103/PhysRevMaterials.3.083802

Title: Parametrization of $LSDA + U$ for noncollinear magnetic configurations: Multipolar magnetism in ${UO}_{2}$

Authors:

Dudarev, S. L.; Liu, P.; Andersson, D. A.; Stanek, C. R.; Ozaki, T.;

Publication Date:: 2019-08-19

Sponsoring Org.:: USDOE Office of Nuclear Energy (NE)

OSTI Identifier:: 1558153

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Name: Physical Review Materials Journal Volume: 3 Journal Issue: 8; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Dudarev, S. L., Liu, P., Andersson, D. A., Stanek, C. R., Ozaki, T., and Franchini, C. Parametrization of LSDA + U for noncollinear magnetic configurations: Multipolar magnetism in UO 2.  United States: N. p., 2019. 
Web.  doi:10.1103/PhysRevMaterials.3.083802.

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                    Dudarev, S. L., Liu, P., Andersson, D. A., Stanek, C. R., Ozaki, T., & Franchini, C. Parametrization of LSDA + U for noncollinear magnetic configurations: Multipolar magnetism in UO 2.  United States.  https://doi.org/10.1103/PhysRevMaterials.3.083802

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                    Dudarev, S. L., Liu, P., Andersson, D. A., Stanek, C. R., Ozaki, T., and Franchini, C. Mon .  
"Parametrization of LSDA + U for noncollinear magnetic configurations: Multipolar magnetism in UO 2".  United States.  https://doi.org/10.1103/PhysRevMaterials.3.083802.

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@article{osti_1558153,

  title        = {Parametrization of LSDA + U for noncollinear magnetic configurations: Multipolar magnetism in UO 2},

  author       = {Dudarev, S. L. and Liu, P. and Andersson, D. A. and Stanek, C. R. and Ozaki, T. and Franchini, C.},

  abstractNote = {},

  doi          = {10.1103/PhysRevMaterials.3.083802},

  journal      = {Physical Review Materials},

  number       = 8,

  volume       = 3,

  place        = {United States},

  year         = {2019},

  month        = {8}

}

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The magnetic properties of the pyrochlore iridate material Eu₂Ir₂O₇ (5d⁵) have been studied based on first principles calculations, where the crystal field splitting Δ , spin-orbit coupling (SOC) λ, and Coulomb interaction U within Ir 5 d orbitals all play significant roles. The ground state phase diagram has been obtained with respect to the strength of SOC and Coulomb interaction U , where a stable antiferromagnetic ground state with all-in–all-out (AIAO) spin structure has been found. In addition, another antiferromagnetic state with energy close to AIAO has also been found to be stable. The calculated nonlinear magnetization of the twomore »« less
Cited by 2
https://doi.org/10.1103/physrevlett.119.187203

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Noncollinear spin structure in $F e_{3 + x} C o_{3 - x} T i_{2}$ ( $x = 0, 2, 3$ ) from neutron diffraction

Journal Article Wang, Haohan ; Balasubramanian, Balamurugan ; Pahari, Rabindra ; ... - Physical Review Materials

Neutron powder diffraction has been used to investigate the spin structure of the hard-magnetic alloy Fe_3+xCo_3–xTi₂ (x = 0,2,3). The materials are produced by rapid quenching from the melt, they possess a hexagonal crystal structure, and they are nanocrystalline with crystallite sizes D of the order of 40 nm. Projections of the magnetic moment onto both the crystalline c axis and the basal plane were observed. The corresponding misalignment angle exhibits a nonlinear decrease with x, which we explain as a micromagnetic effect caused by Fe-Co site disorder. As a result, the underlying physics is a special kind of random-anisotropymore »« less
https://doi.org/10.1103/PhysRevMaterials.3.064403

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Evolution of magnetism in single-crystal $C a_{2} R u_{1 - x} I r_{x} O_{4} (0 \leq x \leq 0.65)$

Journal Article Yuan, S. J. ; Terzic, J. ; Wang, J. C. ; ... - Physical Review. B, Condensed Matter and Materials Physics

In this paper, we report structural, magnetic, transport, and thermal properties of single-crystal Ca₂Ru_1-xIr_xO₄(0≤x≤0.65). Ca₂RuO₄ is a structurally driven Mott insulator with a metal-insulator transition at T_MI=357K, which is well separated from antiferromagnetic order at T_N=110K. Substitution of a 5d element, Ir, for Ru enhances spin-orbit coupling and locking between the structural distortions and magnetic moment canting. Ir doping intensifies the distortion or rotation of Ru/IrO₆ octahedra and induces weak ferromagnetic behavior along the c axis. In particular, Ir doping suppresses T_N but concurrently causes an additional magnetic ordering T_N2 at a higher temperature up to 210 K for x=0.65.more »« less
Cited by 2
https://doi.org/10.1103/PhysRevB.92.024425

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Manganese-induced magnetic symmetry breaking and its correlation with the metal-insulator transition in bilayered $S r_{3} {(R u_{1 - x} M n_{x})}_{2} O_{7}$

Journal Article Zhang, Qiang ; Ye, Feng ; Tian, Wei ; ... - Physical Review B

Bilayered Sr3Ru2O7 is an unusual metamagnetic metal with inherently antiferromagnetic (AFM) and ferromagnetic (FM) fluctuations. Partial substitution of Ru by Mn results in the establishment of a metal-insulator transition (MIT) at TMIT and AFM ordering at TM in Sr3(Ru1-xMnx)2O7. Using elastic neutron scattering, we investigated the effect of Mn doping on the magnetic structure, in-plane magnetic correlation lengths and their correlation to the MIT in Sr3(Ru1-xMnx)2O7 (x=0.06 and 0.12). With the increase of Mn doping (x) from 0.06 to 0.12 or the decrease of temperatures for x=0.12, an evolution from an in-plane short-range to long-range antiferromagnetic (AFM) ground state occurs.more »« less
https://doi.org/10.1103/PhysRevB.95.220403

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Quasi-two-dimensional fluctuations in the magnetization of $L a_{1.9} C a_{1.1} C u_{2} O_{6 + δ}$ superconductors

Journal Article Shi, Xiaoya ; Dimitrov, I. K. ; Ozaki, Toshinori ; ... - Physical Review B

We report the results of magnetization measurements with the magnetic field applied along the c axis on superconducting La_1.9Ca_1.1Cu₂O_6+δ single crystals processed under ultrahigh oxygen pressure. Strong fluctuation effects were found in both low- and high-field regimes. Scaling analysis of the high-field magnetization data near the critical temperature (T_c = 53.5K) region reveals the characteristics of critical fluctuation behavior of quasi-two-dimensional (2D) superconductivity, described by Ginzburg-Landau theory using the lowest Landau level approximation. Low-field magnetic susceptibility data can be successfully explained by the Lawrence-Doniach model for a quasi-2D superconductor, from which we obtained the a b plane Ginzburg-Landau coherence lengthmore »« less
Cited by 2
https://doi.org/10.1103/PhysRevB.96.184519

Full Text Available

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Title: Parametrization of LSDA + U for noncollinear magnetic configurations: Multipolar magnetism in UO 2

Citation Formats

Density-functional calculation of effective Coulomb interactions in metals journal, April 1991

Describing Dzyaloshinskii–Moriya spirals from first principles journal, October 2009

Model many-body Stoner Hamiltonian for binary FeCr alloys journal, September 2009

Studies of the Dynamical Jahn-Teller Effect on Static Magnetic Susceptibility journal, May 1970

Quadrupolar Waves in Uranium Dioxide journal, October 2010

Revisiting the diffusion mechanism of helium in UO 2 : A DFT+ U study journal, January 2018

SPILADY: A parallel CPU and GPU code for spin–lattice magnetic molecular dynamics simulations journal, October 2016

Antiferromagnetism. Theory of Superexchange Interaction journal, July 1950

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

Dimensionality-strain phase diagram of strontium iridates journal, March 2017

Strain-induced tuning of the electronic Coulomb interaction in 3 d transition metal oxide perovskites journal, August 2018

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators journal, August 1995

Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr 2 IrO 4 by magnetically constrained noncollinear DFT journal, August 2015

Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations journal, May 2007

Large-scale simulation of the spin-lattice dynamics in ferromagnetic iron journal, July 2008

Ab initiomolecular dynamics for liquid metals journal, January 1993

Anisotropy of magnetic interactions and symmetry of the order parameter in unconventional superconductor Sr2RuO4 journal, July 2017

Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide journal, May 1997

Method for locating low-energy solutions within DFT + U journal, November 2010

Is Hund's Second Rule Responsible for the Orbital Magnetism in Solids? journal, June 1998

Relativistic G W +BSE study of the optical properties of Ruddlesden-Popper iridates journal, July 2018

Electronic transitions, crystal field effects and phonons in UO2 journal, August 1980

J dependence in the LSDA + U treatment of noncollinear magnets journal, December 2010

Lattice constant in nonstoichiometric uranium dioxide from first principles journal, February 2018

Occupation matrix control of d- and f-electron localisations using DFT + U journal, January 2014

Anisotropic multipolar exchange interactions in systems with strong spin-orbit coupling journal, July 2014

Theory of Spin Resonance of Localized Moments in Normal Metals journal, February 1969

Surface structure and bonding in the strongly correlated metal oxides NiO and UO2 journal, May 1998

Spin-orbit coupling in an f -electron tight-binding model: Electronic properties of Th, U, and Pu journal, January 2009

Electronic structure of UO2.12 calculated in the coherent potential approximation taking into account strong electron correlations and spin-orbit coupling journal, July 2016

Magnetic Structure of α-Mn journal, March 1970

Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO journal, December 2000

Pseudo LS coupling and pseudo SU3 coupling schemes journal, December 1969

Theoretical analysis of the 3-k magnetic structure and distortion of uranium dioxide journal, May 1987

Lifshitz transition driven by spin fluctuations and spin-orbit renormalization in NaOsO 3 journal, December 2016

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

Calculating the transport properties of magnetic materials from first principles including thermal and alloy disorder, noncollinearity, and spin-orbit coupling journal, June 2018

DFT + U calculations of the ground state and metastable states of uranium dioxide journal, June 2009

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

Anisotropic thermal conductivity in uranium dioxide journal, August 2014

Optical Absorption, Fluorescence, and Electron Spin Resonance of Ir4+ on Octahedral Sites in Y3Ga5O12 journal, February 1976

Band theory and Mott insulators: Hubbard U instead of Stoner I journal, July 1991

DFT+U study of the structures and properties of the actinide dioxides journal, August 2017

Systematic Analysis of Core Photoemission Spectra for Actinide Di-Oxides and Rare-Earth Sesqui-Oxides journal, January 1992

Neutron diffraction study of U O 2 : Antiferromagnetic state journal, August 1976

Understanding STM images and EELS spectra of oxides with strongly correlated electrons: a comparison of nickel and uranium oxides journal, August 2000

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

Spin-Lattice Interaction in U O 2 . I. Ground-State and Spin-Wave Excitations journal, February 1968

Importance of anisotropic Coulomb interaction in LaMnO 3 journal, August 2015

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

Constrained density functional for noncollinear magnetism journal, February 2015

Magnetic excitations and dynamical Jahn-Teller distortions in UO 2 journal, June 1999

Sr 2 Ir 1 − x Rh x O 4 ( x < 0.5 ) : An inhomogeneous j eff = 1 2 Hubbard system journal, August 2015

Density functional theory of non-collinear magnetism journal, March 1988

Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models journal, January 2009

First-principles theory of multipolar order in neptunium dioxide journal, December 2010

Multipolar, magnetic, and vibrational lattice dynamics in the low-temperature phase of uranium dioxide journal, September 2011

An STM study of the UO2(001) surface journal, April 1999

Interatomic potentials for materials with interacting electrons journal, December 2007

Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces journal, December 2018

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

Neutron diffraction on actinides journal, July 1986

Piezomagnetism and magnetoelastic memory in uranium dioxide journal, July 2017

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

Sensing Noncollinear Magnetism at the Atomic Scale Combining Magnetic Exchange and Spin-Polarized Imaging journal, August 2017

Determination of Krypton Diffusion Coefficients in Uranium Dioxide Using Atomic Scale Calculations journal, December 2016

Fully unconstrained noncollinear magnetism within the projector augmented-wave method journal, November 2000

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

Hubbard U and Hund exchange J in transition metal oxides: Screening versus localization trends from constrained random phase approximation journal, October 2012

Noncollinear magnetism in itinerant-electron systems: Theory and applications journal, January 1998

New Approach to the Theory of Superexchange Interactions journal, July 1959

Wannier functions and exchange integrals: The example of Li Cu 2 O 2 journal, June 2007

Anisotropy and magnetism in the LSDA + U method journal, January 2009

Linear response approach to the calculation of the effective interaction parameters in the LDA + U method journal, January 2005

High temperature X-ray diffractometric studies on the lattice thermal expansion behaviour of UO2, ThO2 and (U0.2Th0.8)O2 doped with fission product oxides journal, December 1991

Erratum: Hubbard-like Hamiltonians for interacting electrons in s , p , and d orbitals [Phys. Rev. B 93 , 075101 (2016)] journal, July 2018

First-principles Wannier functions and effective lattice fermion models for narrow-band compounds journal, April 2006

Calculations of Hubbard U from first-principles journal, September 2006

Title: Parametrization of $LSDA + U$ for noncollinear magnetic configurations: Multipolar magnetism in ${UO}_{2}$

Density-functional calculation of effective Coulomb interactions in metals
journal, April 1991

Describing Dzyaloshinskii–Moriya spirals from first principles
journal, October 2009

Model many-body Stoner Hamiltonian for binary FeCr alloys
journal, September 2009

Studies of the Dynamical Jahn-Teller Effect on Static Magnetic Susceptibility
journal, May 1970

Quadrupolar Waves in Uranium Dioxide
journal, October 2010

Revisiting the diffusion mechanism of helium in UO 2 : A DFT+ U study
journal, January 2018

SPILADY: A parallel CPU and GPU code for spin–lattice magnetic molecular dynamics simulations
journal, October 2016

Antiferromagnetism. Theory of Superexchange Interaction
journal, July 1950

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Dimensionality-strain phase diagram of strontium iridates
journal, March 2017

Strain-induced tuning of the electronic Coulomb interaction in $3 d$ transition metal oxide perovskites
journal, August 2018

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995

Anisotropic magnetic couplings and structure-driven canted to collinear transitions in ${Sr}_{2} {IrO}_{4}$ by magnetically constrained noncollinear DFT
journal, August 2015

Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations
journal, May 2007

Large-scale simulation of the spin-lattice dynamics in ferromagnetic iron
journal, July 2008

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Anisotropy of magnetic interactions and symmetry of the order parameter in unconventional superconductor Sr2RuO4
journal, July 2017

Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide
journal, May 1997

Method for locating low-energy solutions within $DFT + U$
journal, November 2010

Is Hund's Second Rule Responsible for the Orbital Magnetism in Solids?
journal, June 1998

Relativistic $G W$ +BSE study of the optical properties of Ruddlesden-Popper iridates
journal, July 2018

Electronic transitions, crystal field effects and phonons in UO2
journal, August 1980

$J$ dependence in the $LSDA + U$ treatment of noncollinear magnets
journal, December 2010

Lattice constant in nonstoichiometric uranium dioxide from first principles
journal, February 2018

Occupation matrix control of d- and f-electron localisations using DFT + U
journal, January 2014

Anisotropic multipolar exchange interactions in systems with strong spin-orbit coupling
journal, July 2014

Theory of Spin Resonance of Localized Moments in Normal Metals
journal, February 1969

Surface structure and bonding in the strongly correlated metal oxides NiO and UO2
journal, May 1998

Spin-orbit coupling in an $f$ -electron tight-binding model: Electronic properties of Th, U, and Pu
journal, January 2009

Electronic structure of UO2.12 calculated in the coherent potential approximation taking into account strong electron correlations and spin-orbit coupling
journal, July 2016

Magnetic Structure of α-Mn
journal, March 1970

Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO
journal, December 2000

Pseudo LS coupling and pseudo SU3 coupling schemes
journal, December 1969

Theoretical analysis of the 3-k magnetic structure and distortion of uranium dioxide
journal, May 1987

Lifshitz transition driven by spin fluctuations and spin-orbit renormalization in ${NaOsO}_{3}$
journal, December 2016

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

Calculating the transport properties of magnetic materials from first principles including thermal and alloy disorder, noncollinearity, and spin-orbit coupling
journal, June 2018

$DFT + U$ calculations of the ground state and metastable states of uranium dioxide
journal, June 2009

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

Anisotropic thermal conductivity in uranium dioxide
journal, August 2014

Optical Absorption, Fluorescence, and Electron Spin Resonance of Ir4+ on Octahedral Sites in Y3Ga5O12
journal, February 1976

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

DFT+U study of the structures and properties of the actinide dioxides
journal, August 2017

Systematic Analysis of Core Photoemission Spectra for Actinide Di-Oxides and Rare-Earth Sesqui-Oxides
journal, January 1992

Neutron diffraction study of U $O_{2}$ : Antiferromagnetic state
journal, August 1976

Understanding STM images and EELS spectra of oxides with strongly correlated electrons: a comparison of nickel and uranium oxides
journal, August 2000

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

Spin-Lattice Interaction in U $O_{2}$ . I. Ground-State and Spin-Wave Excitations
journal, February 1968

Importance of anisotropic Coulomb interaction in ${LaMnO}_{3}$
journal, August 2015

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

Constrained density functional for noncollinear magnetism
journal, February 2015

Magnetic excitations and dynamical Jahn-Teller distortions in ${UO}_{2}$
journal, June 1999

${Sr}_{2} {Ir}_{1 - x} {Rh}_{x} O_{4} (x < 0.5)$ : An inhomogeneous $j_{eff} = \frac{1}{2}$ Hubbard system
journal, August 2015

Density functional theory of non-collinear magnetism
journal, March 1988

Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models
journal, January 2009

First-principles theory of multipolar order in neptunium dioxide
journal, December 2010

Multipolar, magnetic, and vibrational lattice dynamics in the low-temperature phase of uranium dioxide
journal, September 2011

An STM study of the UO2(001) surface
journal, April 1999

Interatomic potentials for materials with interacting electrons
journal, December 2007

Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces
journal, December 2018

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

Neutron diffraction on actinides
journal, July 1986

Piezomagnetism and magnetoelastic memory in uranium dioxide
journal, July 2017

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

Sensing Noncollinear Magnetism at the Atomic Scale Combining Magnetic Exchange and Spin-Polarized Imaging
journal, August 2017

Determination of Krypton Diffusion Coefficients in Uranium Dioxide Using Atomic Scale Calculations
journal, December 2016

Fully unconstrained noncollinear magnetism within the projector augmented-wave method
journal, November 2000

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

Hubbard $U$ and Hund exchange $J$ in transition metal oxides: Screening versus localization trends from constrained random phase approximation
journal, October 2012

Noncollinear magnetism in itinerant-electron systems: Theory and applications
journal, January 1998

New Approach to the Theory of Superexchange Interactions
journal, July 1959

Wannier functions and exchange integrals: The example of $Li {Cu}_{2} O_{2}$
journal, June 2007

Anisotropy and magnetism in the $LSDA + U$ method
journal, January 2009

Linear response approach to the calculation of the effective interaction parameters in the $LDA + U$ method
journal, January 2005

High temperature X-ray diffractometric studies on the lattice thermal expansion behaviour of UO2, ThO2 and (U0.2Th0.8)O2 doped with fission product oxides
journal, December 1991

Erratum: Hubbard-like Hamiltonians for interacting electrons in $s, p$ , and $d$ orbitals [Phys. Rev. B 93 , 075101 (2016)]
journal, July 2018

First-principles Wannier functions and effective lattice fermion models for narrow-band compounds
journal, April 2006

Calculations of Hubbard $U$ from first-principles
journal, September 2006

Electronic correlation effects in transition-metal sulfides
journal, February 2003