Calculation of parameters of the Ashcroft and Heine–Abarenkov model potential for fcc actinium

ABSTRACT

Parameters of the Ashcroft and Heine–Abarenkov model potential have been computed for face-centred cubic (fcc) actinium (Ac) crystal. The calculation uses the pseudopotential technique with nine different exchange and correlation functions and an empirical relation based on other experimental parameters, namely, the melting temperature and the cohesive energy. The complete set of values for this parameter will be used for future calculations of self-diffusion and impurity diffusion via a vacancy mechanism or via other types of defects.

KEYWORDS:

• Point defects
• vacancies
• pseudopotential
• Ashcroft model
• Heine–Abarenkov model
• l

Disclosure statement

No potential conflict of interest was reported by the author(s).