关于Xα-SW自洽计算中原子半径的确定

计算物理 ›› 1987, Vol. 4 ›› Issue (3): 307-316.

关于X_α-SW自洽计算中原子半径的确定

唐景昌¹, 陈一兵²

1. 浙江大学物理系;
2. 杭州汽车发动机厂职工大学

收稿日期:1987-01-30 出版日期:1987-09-25 发布日期:1987-09-25

ON THE METHOD OF ATOMIC RADIUS DETERMINATION IN SCF-X_α-SW CALCULATION

Tang Jing-chang¹, Chen Yi-bing²

1. Physics department of Zhe Jiang University;
2. Technique school of Hangzhou Automobile Motor Factory

Received:1987-01-30 Online:1987-09-25 Published:1987-09-25

摘要/Abstract

摘要： 本文利用SCF-X_α-SW原子集团(Cluster)方法研宄了半导体硅中杂质的电子结构。研究表明,硅中杂质电子态与Cluster中原子球半径的选取密切相关。本文提出两条原则来确定原子球的半径:1)调节Cluster中基质原子球的半径大小应以晶体能带结构的特点为标准,2)Cluster总能量极小原理可以精确决定杂质原子球的半径。对硅中浅杂质锑和深杂质钯的电子结构计算表明上述原则是正确的。

Abstract: The electronic structures of impurity in silicon have been studied by SCF-X_α-SW method, it is shown that the electronic structure is depending strongly on the atomic radius in the cluster. We have proposed two rules to determine the atomic radius:1) Adjusting the atomic radius of master element according to the band properties of crystal;2) Determining the radius of impurities in terms of minimizing the total energy of cluster.The calculations of electronic structure of Si:Pd and Si:Pd systemsshave demonstrated that these rules are efficient.

唐景昌, 陈一兵. 关于X_α-SW自洽计算中原子半径的确定[J]. 计算物理, 1987, 4(3): 307-316.

Tang Jing-chang, Chen Yi-bing. ON THE METHOD OF ATOMIC RADIUS DETERMINATION IN SCF-X_α-SW CALCULATION[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 1987, 4(3): 307-316.