H,He,Kr杂质在过渡金属和贵金属中的行为

本文以胶体模型为基础,利用密度泛函理论,局域密度近似研究了H,He和Kr在过渡金属Ni,Fe,Cr和贵金属Cu中的空位团复合体的电子结构、正电子湮没寿命。结果表明:随着复合体尺寸的增加,杂质的束缚态电子能级变浅,散射态电子在复合体内的平均密度变小,正电子在复合体内的几率增大,正电子湮没寿命增加。 关键词：

THE BEHAVIOR OF H, He AND Kr IN TRANSITION METAL AND NOBLE METAL

The electronic structures, the positron behavior and the positron annihilation lifetimes for void-H, void-He, void-Kr complex in the transitiou metals Ni, Fe, Cr and the noble metal Cu have been calculated, by means of the density functional formalism, the local density approximation based on the jellium model. It is shown that: as the size of the complex increases, the energy levels of bound state of impurity become shallower; and consequently the mean density of scattering state electron inside the complex decreases; and the probability of positron inside the complex and the positron annihilation lifetime inceases.