Abstract
The second order pseudopotential theory suggests the possibility of a break-up of the total energy of simple metals into a purely volume-dependent part and an effective central pairwise interaction between ions. In the present paper finite contributions for these two parts of the energy have been extracted in a form convenient for calculation. Using the local Heine-Abarenkov model potential, a reliable effective ion-ion interaction is generated and the volume-dependent energy is calculated for Al. The relative contributions of the effective interaction and the volume-dependent energy term to various metallic properties are also calculated. The importance of volume dependence on the effective interaction is also discussed.
The interactomic force constants upto eighth neighbour are derived from the effective interaction and it is found that the force constants beyond the third neighbour are negligibly small. This result is also confirmed by the calculation of dispersion curves with force constants obtained from the effective interaction upto the third neighbour which is found to reproduce the results of the full pseudopotential calculations. The force constants obtained are also used to study some finite temperature properties of Al in the quasi-harmonic approximation and the limitations of the theory are pointed out.
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Sarkar, A., Sen, D. & Sengupta, S. Pseudopotential theory of effective interaction in simple metal. Pramana - J Phys 20, 491–501 (1983). https://doi.org/10.1007/BF02846284
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DOI: https://doi.org/10.1007/BF02846284