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Anisotropic charge screening and supercell size convergence of defect formation energies
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Murphy, Samuel T. and Hine, Nicholas (2013) Anisotropic charge screening and supercell size convergence of defect formation energies. Physical Review B (Condensed Matter and Materials Physics), 87 (9). 094111 . doi:10.1103/PhysRevB.87.094111 ISSN 1098-0121.
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Official URL: http://dx.doi.org/10.1103/PhysRevB.87.094111
Abstract
One of the main sources of error associated with the calculation of defect formation energies using plane-wave density functional theory (DFT) is finite size error resulting from the use of relatively small simulation cells and periodic boundary conditions. Most widely used methods for correcting this error, such as that of Makov
and Payne, assume that the dielectric response of the material is isotropic and can be described using a scalar dielectric constant . However, this is strictly only valid for cubic crystals, and cannot work in highly anisotropic cases. Here we introduce a variation of the technique of extrapolation based on the Madelung potential that allows the calculation of well-converged dilute limit defect formation energies in noncubic systems with highly anisotropic dielectric properties. As an example of the implementation of this technique we study a selection
of defects in the ceramic oxide Li2TiO3 which is currently being considered as a lithium battery material and a breeder material for fusion reactors.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Library of Congress Subject Headings (LCSH): | Anisotropy, Density functionals | ||||
Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||
Publisher: | American Physical Society | ||||
ISSN: | 1098-0121 | ||||
Official Date: | 2013 | ||||
Dates: |
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Volume: | 87 | ||||
Number: | 9 | ||||
Article Number: | 094111 | ||||
DOI: | 10.1103/PhysRevB.87.094111 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Date of first compliant deposit: | 5 April 2016 | ||||
Date of first compliant Open Access: | 5 April 2016 | ||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC), Imperial College, London | ||||
Grant number: | EP/G05567X/1 (EPSRC), EP/J015059/1 (EPSRC) |
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