The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Calculation of the vacancy formation energy in aluminium
Open accessAbstract
This paper addresses the problem of calculating the vacancy formation energy in simple metals and presents results for aluminium. The calculations are based on the pseudopotential method, the local-density approximation for exchange and correlation, and periodically repeating geometry. The approach used is similar to that proposed by Car and Parrinello, and allows the simultaneous relaxation of the electrons and the ionic positions. Problems peculiar to metals in this approach are discussed and a way of overcoming them is presented. The calculated vacancy energy (0.56 eV) in aluminium is in quite good agreement with experiment (0.66 eV). Comparisons with perturbation theory show that the calculated value is subject to a technical error of only approximately 0.03 eV and that corrections due to periodic boundary conditions are also of this order. The contribution to the vacancy energy from non-linear effects is similar to the jellium estimate of Evans and Finnis.
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Citations
Cites
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., et al. (2023) · Nature Reviews Physics · doi:10.1038/s42254-023-00655-3 · Cited by 89
Metadata
- Authors
- Gillan, M. J.
- Venue
- Journal of Physics: Condensed Matter
- Publisher
- IOP Publishing
- Published
- 1989-01-30
- Volume
- 1
- Issue
- 4
- Pages
- 689-711
- ISSN
- 0953-8984 (ISSN-L)
- 1361-648X
- OpenAlex
- W2046274096
- Cited by
- 512
- References
- 2
- FWCI
- 42.68
- Type
- journal article
- Language
- en
- Open access
- bronze
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