Generalized Gradient Approximation Made Simple
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October 1996 |
Point defect interactions in harmonic cubic lattices
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February 1967 |
Nonlocal theory of elastic interaction between point defects
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February 1978 |
Influence of charge states on energies of point defects and clusters in uranium dioxide
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April 2012 |
Superiority of DFT+U with non-linear core correction for open-shell binary rare-earth metal oxides: a case study of native point defects in cerium oxides
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August 2014 |
First-principles DFT modeling of actinide-based alloys: Application to paramagnetic phases of UO and (U,Pu) mixed oxides
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May 2013 |
Vacancies in SiC: Influence of Jahn-Teller distortions, spin effects, and crystal structure
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June 1999 |
Vacancy–Vacancy Interaction Induced Oxygen Diffusivity Enhancement in Undoped Nonstoichiometric Ceria
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May 2015 |
Modelling of oxygen vacancy aggregates in monoclinic HfO 2 : can they contribute to conductive filament formation?
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September 2015 |
Ab initio study of solution energy and diffusion of caesium in uranium dioxide
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March 2009 |
Vacancy mediated cation migration in uranium dioxide: The influence of cluster configuration
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November 2014 |
Convergence of supercell calculations for point defects in semiconductors: Vacancy in silicon
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July 1998 |
Supercell size scaling of density functional theory formation energies of charged defects
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January 2009 |
Electrostatic interactions between charged defects in supercells
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December 2010 |
Computational testing of trivalent dopants in CeO 2 for improved high-κ dielectric behaviour
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January 2013 |
Point defects and non-stoichiometry in thoria
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December 2014 |
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
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January 2009 |
Connecting point defect parameters with bulk properties to describe diffusion in solids
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December 2016 |
Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides
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October 2016 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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January 1999 |
Boundaries determine the formation energies of lattice defects in two-dimensional buckled materials
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July 2016 |
Fast Parallel Algorithms for Short-Range Molecular Dynamics
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March 1995 |
Periodic boundary conditions in ab initio calculations
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February 1995 |
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
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January 1998 |
Anisotropic charge screening and supercell size convergence of defect formation energies
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March 2013 |
Understanding and correcting the spurious interactions in charged supercells
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August 2011 |
Accurate prediction of defect properties in density functional supercell calculations
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November 2009 |
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
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August 1995 |
First-principles DFT modeling of nuclear fuel materials
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April 2012 |
Ab initio calculations of the energetics of the neutral Si vacancy defect
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January 1998 |
Charge states of point defects in uranium oxide calculated with a local hybrid functional for correlated electrons
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May 2011 |
Conduction in polar crystals. I. Electrolytic conduction in solid salts
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January 1938 |
First-Principles Calculation of Point Defects in Uranium Dioxide
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January 2006 |
Calculation of strain effects on vacancy-mediated diffusion of impurities in fcc structures: General approach and application to
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November 2014 |
Vacancy clustering in zirconium: An atomic-scale study
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October 2014 |
First-principles study of defects and phase transition in UO 2
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October 2009 |
Fission gas in thoria
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March 2017 |
Understanding Oxygen-Vacancy Migration in the Fluorite Oxide CeO 2 : An Ab Initio Study of Impurity-Anion Migration
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December 2015 |
From solid solution to cluster formation of Fe and Cr in α -Zr
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December 2015 |
Light-element diffusion in Mg using first-principles calculations: Anisotropy and elastodiffusion
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August 2016 |
Modeling of , , and in the formalism
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January 2007 |
Point defect modeling in materials: Coupling ab initio and elasticity approaches
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October 2013 |
Method for locating low-energy solutions within
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November 2010 |
Temperature accelerated dynamics study of migration process of oxygen defects in UO2
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February 2009 |
Structural phase transformation through defect cluster growth in Gd-doped ceria
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November 2011 |
First-principles study on defect chemistry and migration of oxide ions in ceria doped with rare-earth cations
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January 2009 |
Chemical Strain and Point Defect Configurations in Reduced Ceria
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June 2014 |
The elastic dipole tensor for point defects in ionic crystals
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March 1984 |
Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation
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July 2015 |
Occupation matrix control of d- and f-electron localisations using DFT + U
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January 2014 |
Association of defects in doped non-stoichiometric ceria from first principles
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January 2016 |
Lanthanum energetics in cubic ZrO2 and UO2 from DFT and DFT+U studies
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July 2011 |
A combined DFT + U and Monte Carlo study on rare earth doped ceria
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January 2014 |
Advances in first-principles modelling of point defects in UO 2 : f electron correlations and the issue of local energy minima
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July 2013 |
A many-body potential approach to modelling the thermomechanical properties of actinide oxides
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February 2014 |
Kinetically evolving irradiation-induced point defect clusters in by molecular dynamics simulation
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September 2009 |
Impact of uniaxial strain and doping on oxygen diffusion in CeO2
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August 2014 |
The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method
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February 1985 |
First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in -zirconium
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December 2016 |
Stability of oxygen point defects in by first-principles calculations: Occupation matrix control and Jahn-Teller distortion
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July 2010 |
Comparison of interatomic potentials for UO2. Part I: Static calculations
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June 2007 |
On the ionicity of carbon in Be 2 C. A theoretical investigation of its electronic structure
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January 1985 |
First-principles study of noble gas impurities and defects in UO
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October 2011 |
First-principles calculations for point defects in solids
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March 2014 |
Defect cluster formation in M2O3-doped cubic ZrO2
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February 2000 |
Analysis of Intrinsic Defects in CeO 2 Using a Koopmans-Like GGA+ U Approach
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November 2011 |
Orbital Ordering, Jahn-Teller Distortion, and Anomalous X-Ray Scattering in Manganates
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May 1999 |
Development of Xe and Kr empirical potentials for CeO 2 , ThO 2 , UO 2 and PuO 2 , combining DFT with high temperature MD
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August 2016 |
Stability of polyatomic molecules in degenerate electronic states - I—Orbital degeneracy
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July 1937 |
Systematic Analysis of Core Photoemission Spectra for Actinide Di-Oxides and Rare-Earth Sesqui-Oxides
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January 1992 |
DFT + U investigation of charged point defects and clusters in UO 2
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July 2014 |
Electrostatics-based finite-size corrections for first-principles point defect calculations
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May 2014 |
The elastic interaction of point defects
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September 1955 |
The elastic strengths of point defects
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November 1968 |
Experimental electronic structure of
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September 1998 |
Ab initio analysis of the defect structure of ceria
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April 2013 |
Trapping and diffusion of fission products in ThO2 and CeO2
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July 2011 |
What Is the Actual Local Crystalline Structure of Uranium Dioxide, UO 2 ? A New Perspective for the Most Used Nuclear Fuel
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December 2016 |
First-principles calculation of intrinsic defect formation volumes in silicon
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November 2005 |
Ordering of oxygen vacancies and excess charge localization in bulk ceria: A study
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September 2014 |
First-principles study of noble gas stability in ThO 2
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July 2017 |
First-order phase transition in and NMR study
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February 2001 |
Probing oxygen vacancy concentration and homogeneity in solid-oxide fuel-cell cathode materials on the subunit-cell level
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August 2012 |