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Supercell size scaling of density functional theory formation energies of charged defects
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Hine, Nicholas, Frensch, K., Foulkes, W. M. C. and Finnis, M. W. (2009) Supercell size scaling of density functional theory formation energies of charged defects. Physical Review B (Condensed Matter and Materials Physics), 79 (2). 024112 . doi:10.1103/PhysRevB.79.024112 ISSN 1098-0121.
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Official URL: http://dx.doi.org/10.1103/PhysRevB.79.024112
Abstract
We address the calculation within density functional theory (DFT) of defect formation energies in alumina, a ceramic oxide often considered an archetype for a wide variety of other similar oxides. We examine the conditions under which calculated defect formation energies, especially those of charged defects, are independent of the principal approximations of the plane-wave DFT formalism, most significant of which is the finite-sized supercell in which the calculation must be performed. We introduce a variation on existing methods of extrapolation to infinite system size to reduce dependence of the result on finite-size errors in the electrostatic and elastic energies of a periodic supercell containing a defect. We also show how the results can be made relatively insensitive to the choice of exchange-correlation functional and pseudopotential by a suitable treatment of the chemical potentials of the atomic species. Our results for formation energies of charged defects are less sensitive than traditional approaches to supercell size and choices of exchange-correlation functional and pseudopotential, and differ notably from previous results.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
| Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||
| Publisher: | American Physical Society | ||||
| ISSN: | 1098-0121 | ||||
| Official Date: | 2009 | ||||
| Dates: |
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| Volume: | 79 | ||||
| Number: | 2 | ||||
| Article Number: | 024112 | ||||
| DOI: | 10.1103/PhysRevB.79.024112 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access |
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