Calculation of Parameter of the Ashcroft Model Potential for Hexagonal Closed Pack (hcp) Crystals
A. Ghorai
Department of Physics; Maulana Azad College 8, Rafi Ahmed Kidwai Road, Kolkata - 700013, India
Received: January 29, 2018; revised version July 4, 2018; in final form July 12, 2018
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Parameter of the Ashcroft model potential has been computed in this paper for twenty two hexagonal closed pack (hcp) crystals. Calculation uses pseudopotential technique with nine different exchange and correlation functions and either available experimental value of monovacancy formation energy or an empirical relation based on other experimental parameters (melting temperature, cohesive energy or activation energy) as tool. The complete set of value of this parameter for cubic crystals will be used for further calculation of energetic of self and impurity diffusion via vacancy mechanism or other type of point defects.

topics: point defect, vacancy, pseudopotential, Ashcroft model, hcp crystal