Determination of the parameters of Heine and Abarenkov model potential in hcp crystals

Abstract

Parameters of Heine and Abarenkov potential has been computed in this paper for twenty two hexagonal closed pack (hcp) crystals. From the minimization of structure dependent energy of the pure crystal the inter-relation between the two parameters of the potential is first determined. Calculation uses pseudopotential technique with nine different exchange and correlation functions and either only available experimental value of vacancy formation energy or that obtained from an empirical relation based on other experimental parameters as tool. Comparison is made with parameter of Ashcroft model also. For Aschroft this variation is almost flat showing averageness while for Heine and Abarenkov sharp variations are there from one hcp crystal to other.