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

Authors:
; ; ; ; ; ORCiD logo
Publication Date:
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. https://doi.org/10.1103/PhysRevMaterials.3.083802.
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
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.
@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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Works referenced in this record:

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

  • Sasaki, Ken; Obata, Yukio
  • Journal of the Physical Society of Japan, Vol. 28, Issue 5
  • DOI: 10.1143/JPSJ.28.1157

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

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

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

  • Allen, Jeremy P.; Watson, Graeme W.
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 39
  • DOI: 10.1039/C4CP01083C

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

  • Castell, M. R.; Dudarev, S. L.; Muggelberg, C.
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 16, Issue 3
  • DOI: 10.1116/1.581232

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

  • Korotin, M. A.; Pchelkina, Z. V.; Skorikov, N. A.
  • The Physics of Metals and Metallography, Vol. 117, Issue 7
  • DOI: 10.1134/S0031918X16070103

Magnetic Structure of α-Mn
journal, March 1970

  • Yamada, Takemi; Kunitomi, Nobuhiko; Nakai, Yutaka
  • Journal of the Physical Society of Japan, Vol. 28, Issue 3
  • DOI: 10.1143/JPSJ.28.615

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


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

  • Gofryk, K.; Du, S.; Stanek, C. R.
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5551

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

  • Andlauer, B.; Schneider, J.; Tolksdorf, W.
  • physica status solidi (b), Vol. 73, Issue 2
  • DOI: 10.1002/pssb.2220730220

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

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943

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

  • Kotani, Akio; Yamazaki, Takao
  • Progress of Theoretical Physics Supplement, Vol. 108
  • DOI: 10.1143/PTPS.108.117

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


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

  • Santini, Paolo; Carretta, Stefano; Amoretti, Giuseppe
  • Reviews of Modern Physics, Vol. 81, Issue 2
  • DOI: 10.1103/RevModPhys.81.807

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

  • Pegg, James T.; Shields, Ashley E.; Storr, Mark T.
  • The Journal of Physical Chemistry C, Vol. 123, Issue 1
  • DOI: 10.1021/acs.jpcc.8b07823

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

  • Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
  • Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
  • DOI: 10.1088/0953-8984/9/4/002

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


Advances in first-principles modelling of point defects in UO 2 : f electron correlations and the issue of local energy minima
journal, July 2013


Novel J eff = 1 / 2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr 2 IrO 4
journal, August 2008


Quadrupolar superexchange interactions, multipolar order, and magnetic phase transition in UO 2
journal, March 2019


Calculation of Multipolar Exchange Interactions in Spin-Orbital Coupled Systems
journal, February 2014


Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics
journal, November 2018


Spin Reorientation at the Antiferromagnetic NiO(001) Surface in Response to an Adjacent Ferromagnet
journal, March 2001


Neutron-Diffraction Study of U O 2 : Observation of an Internal Distortion
journal, December 1975


First-principles calculations of uranium diffusion in uranium dioxide
journal, July 2012


The atomic structure of the UO2+x(110) surface and the effects of interstitial oxygen: an elevated-temperature STM study
journal, May 1998


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


Hubbard-like Hamiltonians for interacting electrons in s , p , and d orbitals
journal, February 2016


Plane-wave pseudopotential study of point defects in uranium dioxide
journal, August 2001


Spin-Lattice Interaction in U O 2 . II. Theory of the First-Order Phase Transition
journal, March 1968