铝中单空位正电子态的完全自洽计算

FULLY SELF-CONSISTENT CALCULATION OF POSITRON STATES OF MONOVACANCY IN ALUMINUM

从第一性原理和两分量密度泛函理论出发,应用离散变分法和嵌入集团模型,计算了铝中单空位的正电子态。分析了外部晶格势场、集团大小和芯冻结近似对固体中正电子分布、正电子湮没特性的影响。同时讨论了完全自洽方法和简单方法对固体中正电子态计算的影响。

The discrete variational method and embedded-cluster model within the framework of the two-component density functional theory and firstprinciple method are used to calculate the positron states of monovacancy in aluminum. The effect of the crystal field in which the cluster is embedded, magnitude of the cluster and frozen-core density approximation on the distribution of positron density and the positron annihilation characteristics are analyzed. The influence of the fully self-consistent scheme and the conventional scheme on the calculation of positron states in solids is discussed.