Importance of elastic finite-size effects: Neutral defects in ionic compounds

@article{Burr2017ImportanceOE,
  title={Importance of elastic finite-size effects: Neutral defects in ionic compounds},
  author={Patrick A. Burr and Michael William Donald Cooper},
  journal={Physical Review B},
  year={2017},
  volume={96},
  pages={094107}
}
Small system sizes are a well-known source of error in density functional theory (DFT) calculations, yet computational constraints frequently dictate the use of small supercells, often as small as 96 atoms in oxides and compound semiconductors. In ionic compounds, electrostatic finite-size effects have been well characterized, but self-interaction of charge-neutral defects is often discounted or assumed to follow an asymptotic behavior and thus easily corrected with linear elastic theory. Here… Expand

Figures from this paper

Diffusion mechanism of bound Schottky defect in magnesium oxide
In simple ionic crystals, intrinsic point defects must satisfy electrical neutrality and exist as Schottky defects. In magnesium oxide (MgO), a Schottky defect is then a combination of anionic andExpand
Formation and migration of point defects in tungsten carbide: Unveiling the sluggish bulk self-diffusivity of WC
Abstract The formation and migration of point defects in α-WC was investigated using density functional theory atomic simulations. The material exhibits extremely limited deviation from stoichiometryExpand
Formation and migration of point defects in tungsten carbide: Unveiling the sluggish bulk self-diffusivity of WC
The formation and migration of point defects in α-WC was investigated using density functional theory atomic simulations. The material exhibits extremely limited deviation from stoichiometry and onlyExpand
Influence of vibrational entropy on the concentrations of oxygen interstitial clusters and uranium vacancies in nonstoichiometric UO2
We combine density functional theory (DFT) formation energies and empirical potential calculations of vibrational free energies to calculate the free energies of formation of point defects andExpand
Thermal conductivity and diffusion mechanisms of noble gases in uranium dioxide: A DFT+U study
Abstract The bulk properties of uranium dioxide (UO2) have been investigated using Hubbard corrected density functional theory (DFT + U) calculations. Monitoring of the occupation matrix for 5 fExpand
Lattice constant in nonstoichiometric uranium dioxide from first principles
Nonstoichiometric uranium dioxide experiences a shrinkage of its lattice constant with increasing oxygen content, in both the hypostoichiometric and the hyperstoichiometric regimes. Based onExpand
Formation of intrinsic and silicon defects in MoO3 under varied oxygen partial pressure and temperature conditions:an ab initio DFT investigation
Molybdenum trioxide (MoO3) is a promising material for energy conversion applications, including recent uses as a hole selective contact in silicon photovoltaic devices. The electrical and chemicalExpand
Defect evolution in burnable absorber candidate material: Uranium diboride, UB2
Abstract The stability, diffusivity and clustering behaviour of defects in uranium diboride (UB2) was investigated in light of the potential application as a burnable absorber in nuclear fuel. UB2Expand
Density functional theory study of the magnetic moment of solute Mn in bcc Fe
D. J. M. King,1,* S. C. Middleburgh,2 P. A. Burr,3 T. M. Whiting,1 P. C. Fossati,1 and M. R. Wenman1 1Centre for Nuclear Engineering, Imperial College London, South Kensington, London SW7 2AZ, UnitedExpand
In Situ Transmission Electron Microscopy for Energy Materials and Devices.
TLDR
In situ T EM studies of rechargeable ion batteries in a practical operation environment are explored, followed by applications of in situ TEM for direct observation of electrocatalyst formation, evolution, and degradation in proton-exchange membrane fuel cells, and fundamental investigations of new energy materials such as perovskites for solar cells are discussed. Expand
...
1
2
...