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.

中文翻译：

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计算 fcc 锕的 Ashcroft 和 Heine-Abarenkov 模型势的参数

摘要

已经计算了面心立方 (fcc) 锕 (Ac) 晶体的 Ashcroft 和 Heine-Abarenkov 模型势的参数。该计算使用具有九种不同交换和相关函数的赝势技术以及基于其他实验参数（即熔化温度和内聚能）的经验关系。该参数的完整值集将用于未来通过空位机制或其他类型的缺陷计算自扩散和杂质扩散。