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Pseudopotential Calculation of Binding Energies, Structures, and Lattice Constants of Simple Metals

✍ Scribed by J. Hafner; H. Nowotny

Publisher
John Wiley and Sons
Year
1972
Tongue
English
Weight
460 KB
Volume
51
Category
Article
ISSN
0370-1972

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✦ Synopsis

Abstract

The nonlocal pseudopotential formalism of Harrison is applied to the problem of binding energies, structures, and lattice constants of nine simple metals. The formulation of the crystal potential is similar to that given by Harrison, but the Kohn‐Sham approximation is used for the description of the core‐valence exchange interaction and the effect of the orthogonalization hole on the core energies is computed by a weighted average scheme. Exchange and correlation between the conduction electrons are taken into account using the modified dielectric function proposed by Kleinman and Langreth. The correct structure is predicted in all cases and the binding energies, equilibrium atomic radii, and axial ratios are obtained with good accuracy.

πŸ“œ SIMILAR VOLUMES

Pseudopotential and Lattice Vibrations o
Pseudopotential and Lattice Vibrations of Simple Metals
✍ B. Prasad; R. S. Srivastava πŸ“‚ Article πŸ“… 1973 πŸ› John Wiley and Sons 🌐 English βš– 292 KB

## Abstract The phonon dispersion curves and binding energies of Rb, Cs, and Ba have been calculated using Harrison's modified point ion pseudopotential with two adjustable parameters. The exchange and correlation effects in the Hartree dielectric function have been adequately considered. The theor