Comparison of statistical and Lindgren conduction-core exchange approximations in a priori pseudopotential calculations for the lattice dynamics of metals
- 1 July 1977
- journal article
- Published by IOP Publishing in Journal of Physics F: Metal Physics
- Vol. 7 (7), L169-L174
- https://doi.org/10.1088/0305-4608/7/7/001
Abstract
Reports the results of a study of different approximations for the conduction-core exchange interactions in a priori nonlocal pseudopotential calculations of the phonon spectra of the alkali metals. These calculations are done with an exact treatment of the conduction electron potential. The results suggest that it is not possible to choose a unique conduction-core exchange approximation which is demonstrably superior for the calculation of phonon spectra for all the alkali metals.Keywords
This publication has 22 references indexed in Scilit:
- Normalization of the single OPW conduction electron states in first principles pseudopotential calculations of phonon spectraJournal of Physics F: Metal Physics, 1976
- Comment on 'On a more exact treatment of the conduction-electron potential in first-principles calculations of lattice dynamics of metals'Journal of Physics F: Metal Physics, 1976
- On the use of proper energy eigenvalues in first principles pseudopotential calculations of phonon spectraJournal of Physics F: Metal Physics, 1976
- Ab-initio pseudopotential calculation of static and dynamic crystal properties of H.C.P. metalsPhysica Status Solidi (b), 1975
- On the role of the orthogonalization hole potential in Harrison's first principles pseudopotential theoryJournal of Physics F: Metal Physics, 1975
- On the effect of pressure and effective pair potential in simple metalsJournal of Physics F: Metal Physics, 1975
- Lattice dynamics of aluminum: An investigation of exchange and correlation effectsPhysical Review B, 1974
- Influence of Conduction-Band—Core Electron Exchange and Correlation on Pseudopotential CalculationsPhysical Review B, 1973
- Transition-Metal PseudopotentialsPhysical Review B, 1969
- Crystal Dynamics of Potassium. I. Pseudopotential Analysis of Phonon Dispersion Curves at 9°KPhysical Review B, 1966