Related references
Note: Only part of the references are listed.First-principles DFT plus U modeling of actinide-based alloys: Application to paramagnetic phases of UO2 and (U,Pu) mixed oxides
Boris Dorado et al.
PHYSICAL REVIEW B (2013)
The incorporation and solution of krypton in uranium dioxide: Density functional theory calculations
Xiaofeng Tian et al.
COMPUTATIONAL MATERIALS SCIENCE (2012)
First-principles DFT modeling of nuclear fuel materials
X. -Y. Liu et al.
JOURNAL OF MATERIALS SCIENCE (2012)
A self-consistent DFT+DMFT scheme in the projector augmented wave method: applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT+U
B. Amadon
JOURNAL OF PHYSICS-CONDENSED MATTER (2012)
Solubility and clustering of ruthenium fission products in uranium dioxide as determined by density functional theory
Minki Hong et al.
PHYSICAL REVIEW B (2012)
First-principles calculations of uranium diffusion in uranium dioxide
Boris Dorado et al.
PHYSICAL REVIEW B (2012)
Influence of charge states on energies of point defects and clusters in uranium dioxide
Jean-Paul Crocombette
PHYSICAL REVIEW B (2012)
First principles calculation of the elastic constants and phonon modes of UO2 using GGA plus U with orbital occupancy control
A. J. Devey
JOURNAL OF NUCLEAR MATERIALS (2011)
Crystal field and magnetic structure of UO2
Fei Zhou et al.
PHYSICAL REVIEW B (2011)
Comment on Interplay of defect cluster and the stability of xenon in uranium dioxide from density functional calculations
Boris Dorado et al.
PHYSICAL REVIEW B (2011)
First-principles study of noble gas impurities and defects in UO2
Alexander E. Thompson et al.
PHYSICAL REVIEW B (2011)
Electronic correlation and transport properties of nuclear fuel materials
Quan Yin et al.
PHYSICAL REVIEW B (2011)
Elastic constants, phonon density of states, and thermal properties of UO2
M. Sanati et al.
PHYSICAL REVIEW B (2011)
U and Xe transport in UO2±x: Density functional theory calculations
D. A. Andersson et al.
PHYSICAL REVIEW B (2011)
Charge states of point defects in uranium oxide calculated with a local hybrid functional for correlated electrons
Jean-Paul Crocombette et al.
PHYSICAL REVIEW B (2011)
First-principles calculation and experimental study of oxygen diffusion in uranium dioxide
Boris Dorado et al.
PHYSICAL REVIEW B (2011)
Oxygen diffusion in relation to p-type doping in uranium dioxide
P. Garcia et al.
JOURNAL OF NUCLEAR MATERIALS (2010)
Helium behavior in oxide nuclear fuels: First principles modeling
D. Gryaznov et al.
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS (2010)
Method for calculating the electronic structure of correlated materials from a truly first-principles LDA plus U scheme
K. Karlsson et al.
PHYSICAL REVIEW B (2010)
Diffusion of oxygen in uranium dioxide: A first-principles investigation
Florence Gupta et al.
PHYSICAL REVIEW B (2010)
Stability of oxygen point defects in UO2 by first-principles DFT plus U calculations: Occupation matrix control and Jahn-Teller distortion
Boris Dorado et al.
PHYSICAL REVIEW B (2010)
Interplay of defect cluster and the stability of xenon in uranium dioxide from density functional calculations
Hua Y. Geng et al.
PHYSICAL REVIEW B (2010)
Electronic structure and ionicity of actinide oxides from first principles
L. Petit et al.
PHYSICAL REVIEW B (2010)
Method for locating low-energy solutions within DFT plus U
B. Meredig et al.
PHYSICAL REVIEW B (2010)
Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations
Pankaj Nerikar et al.
JOURNAL OF NUCLEAR MATERIALS (2009)
Ab initio DFT plus U study of He atom incorporation into UO2 crystals
Denis Gryaznov et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
DFT plus U calculations of the ground state and metastable states of uranium dioxide
Boris Dorado et al.
PHYSICAL REVIEW B (2009)
Ab initio construction of interatomic potentials for uranium dioxide across all interatomic distances
P. Tiwary et al.
PHYSICAL REVIEW B (2009)
Obtaining correct orbital ground states in f-electron systems using a nonspherical self-interaction-corrected LDA plus U method
Fei Zhou et al.
PHYSICAL REVIEW B (2009)
Hybrid functional for correlated electrons in the projector augmented-wave formalism: Study of multiple minima for actinide oxides
F. Jollet et al.
PHYSICAL REVIEW B (2009)
Anisotropy and magnetism in the LSDA plus U method
Erik R. Ylvisaker et al.
PHYSICAL REVIEW B (2009)
Role of Atomic Multiplets in the Electronic Structure of Rare-Earth Semiconductors and Semimetals
Leonid V. Pourovskii et al.
PHYSICAL REVIEW LETTERS (2009)
Multipolar interactions in f-electron systems: The paradigm of actinide dioxides
Paolo Santini et al.
REVIEWS OF MODERN PHYSICS (2009)
Structural, thermodynamic, and electronic properties of plutonium oxides from first principles
Gerald Jomard et al.
PHYSICAL REVIEW B (2008)
γ and β cerium:: LDA+U calculations of ground-state parameters
B. Amadon et al.
PHYSICAL REVIEW B (2008)
Origin of low thermal conductivity in nuclear fuels
Quan Yin et al.
PHYSICAL REVIEW LETTERS (2008)
Locating Multiple Self-Consistent Field Solutions: An Approach Inspired by Metadynamics
Alex J. W. Thom et al.
PHYSICAL REVIEW LETTERS (2008)
Covalency in the actinide dioxides: Systematic study of the electronic properties using screened hybrid density functional theory
Ionut D. Prodan et al.
PHYSICAL REVIEW B (2007)
Structural behavior of uranium dioxide under pressure by LSDA+U calculations
H. Y. Geng et al.
PHYSICAL REVIEW B (2007)
Correlation effects and energetics of point defects in uranium dioxide: a first principle investigation
F. Gupta et al.
PHILOSOPHICAL MAGAZINE (2007)
Electronic structure of rare-earth nitrides using the LSDA plus U approach: Importance of allowing 4f orbitals to break the cubic crystal symmetry
P. Larson et al.
PHYSICAL REVIEW B (2007)
First-principles calculation of point defects in uranium dioxide
Misako Iwasawa et al.
MATERIALS TRANSACTIONS (2006)
Electronic structure calculations with dynamical mean-field theory
G. Kotliar et al.
REVIEWS OF MODERN PHYSICS (2006)
Ab initio modeling of the behavior of helium and xenon in actinide dioxide nuclear fuels
M. Freyss et al.
JOURNAL OF NUCLEAR MATERIALS (2006)
Exact exchange for correlated electrons
P Novák et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2006)
Direct observation of electric-quadrupolar order in UO2
SB Wilkins et al.
PHYSICAL REVIEW B (2006)
Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides
ID Prodan et al.
PHYSICAL REVIEW B (2006)
Point defects in uranium dioxide: Ab initio pseudopotential approach in the generalized gradient approximation
M Freyss et al.
JOURNAL OF NUCLEAR MATERIALS (2005)
Spherical neutron spin polarimetry of anisotropic magnetic fluctuations in UO2 -: art. no. 184411
E Blackburn et al.
PHYSICAL REVIEW B (2005)
Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
M Cococcioni et al.
PHYSICAL REVIEW B (2005)
Magnetic structure and electric-field gradients of uranium dioxide:: An ab initio study -: art. no. 140408
R Laskowski et al.
PHYSICAL REVIEW B (2004)
Behavior of actinide dioxides under pressure:: UO2 and ThO2 -: art. no. 014113
M Idiri et al.
PHYSICAL REVIEW B (2004)
Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
F Aryasetiawan et al.
PHYSICAL REVIEW B (2004)
First-principles calculations of PuO2±x
L Petit et al.
SCIENCE (2003)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Hybrid density-functional theory and the insulating gap of UO2 -: art. no. 266402
KN Kudin et al.
PHYSICAL REVIEW LETTERS (2002)
Ab initio energetics of some fission products (Kr, I, Cs, Sr and He) in uranium dioxide
JP Crocombette
JOURNAL OF NUCLEAR MATERIALS (2002)
Plane-wave pseudopotential study of point defects in uranium dioxide
JP Crocombette et al.
PHYSICAL REVIEW B (2001)
Ground and metastable states in γ-Ce from correlated band theory
AB Shick et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2001)
First-order phase transition in UO2:: 235U and 17O NMR study -: art. no. 104404
K Ikushima et al.
PHYSICAL REVIEW B (2001)
Effect of grain-boundaries on uranium and oxygen diffusion in polycrystalline UO2
ACS Sabioni et al.
JOURNAL OF NUCLEAR MATERIALS (2000)