金属缺陷的正电子技术与密度泛函理论

THE POSITRON ANNIHILATION TECHNIQUE IN METAL DEFECTS AND DENSITY FUNCTONAL THEORY

本文以密度泛函理论为基础,利用简化的胶体模型,在局域密度近似下,系统地研究了金属中点缺陷和类点缺陷的电子结构,以及以正电子寿命为表征的缺陷谱,以AL为样品,计算了单空位和2,4,6,8,13,27空位的电子结构和正电子寿命,并探讨了理论计算结果对研究固体电子结构和正电子湮没实验的实用价值。

The electronic structures and positron annihilation lifetimes for Vacancy-like defects of various sizes in Aluminium have been calculated symstematically by using the density functional formlism and local density approximation based on the jellium model. It is shown that the density functional theory is of considerable value to research work on electronic structures of solids and positron annihilation experiments