Perturbative pseudopotential calculations of vacancy formation energies in simple metals
- 1 February 1981
- journal article
- Published by IOP Publishing in Journal of Physics F: Metal Physics
- Vol. 11 (2) , 325-336
- https://doi.org/10.1088/0305-4608/11/2/006
Abstract
The perturbative pseudopotential method for the calculation of vacancy formation energies for simple metals is examined. The vacancy formation energies at constant volume for Na, Mg, and Al are calculated within the second- and third-order perturbation theories. Two first-principle model pseudopotentials and the linear screening theory are used. The convergence of the perturbative series is examined. The calculated vacancy formation energies are then compared with the experimental values. A detailed analysis of the results shows that the second- and third-order perturbative calculations of the vacancy formation energies of alkali metals and possibly of the alkali-earth metals are applicable. For higher-valency metals, such perturbative calculations are definitely questionable.Keywords
This publication has 26 references indexed in Scilit:
- Vacancy formation volumes in simple metalsJournal of Physics F: Metal Physics, 1976
- Vacancy formation energies and linear screening theoryJournal of Physics F: Metal Physics, 1976
- Energetics of single vacancy in alkali metals using the improved screening theoryJournal of Physics F: Metal Physics, 1975
- Theory of localized defects in solidsPhysical Review B, 1974
- Third order perturbation theory and lattice dynamics of simple metalsJournal of Physics F: Metal Physics, 1974
- Multi-Ion Interactions and Structures in Simple MetalsPhysical Review B, 1973
- Application of Pseudopotentials to the Theory of Self-Diffusion in MetalsPhysical Review B, 1972
- Pseudopotential calculations of relaxation and formation energy of a vacancy in aluminumJournal of Physics and Chemistry of Solids, 1971
- The phonon spectra of alkali metals and aluminiumIl Nuovo Cimento B (1971-1996), 1966
- Crystal Dynamics of Lead. I. Dispersion Curves at 100°KPhysical Review B, 1962