自洽LMTO方法计算半导体αSn、CdTe的电子结构

计算物理 ›› 1984, Vol. 1 ›› Issue (2): 187-199.

自洽LMTO方法计算半导体αSn、CdTe的电子结构

韩汝珊¹, 弗里曼²

1. 北京大学物理系;
2. 美国西北大学物理系

收稿日期:1984-05-09 修回日期:1984-06-08 出版日期:1984-12-25 发布日期:1984-12-25

SELF-CONSISTENT LMTO APPROACH TO THE ELECTRONIC STRUCTURE OF SEMI-CONDUCTORS:αSn AND CdTe

HAN RU-SHAN¹, A. J. FREEMAN²

1. Dept. of Physics Physics Peking University China;
2. Dept. of Physics Northwestern Univ. U. S. A

Received:1984-05-09 Revised:1984-06-08 Online:1984-12-25 Published:1984-12-25

摘要/Abstract

摘要： 本文将自洽LMTO能带方法应用到半导体开结构情况,如αSn(金刚石结构)、CdTe(闪锌矿结构)。我们采用了空球模型,每个球有一个球对称势,并使用优选法确定出原子球及空球半径的尺寸,计算了它们的能带结构,给出的数据与实验结果能较好地符合。它预示出局域密度泛函能带方法应用到开结构材料的前景。

Abstract: The self-consistent Linear Muffin Tin Orbital (LMTO) energy band method is applied to the case of the open structures:Sn(Diamond) and CdTe (Zinc blende). Empty spheres are inserted into the most open parts of the structure and each sphere is assigned a spherically symmetric potential.Using Orthogonal Experimental Design(OED)method for determining the radii of the overlapping atom spheres and empty spheres, the resulting band structure are presented. Good agreement with band results of pseudopoten-tial methods as well as with experiment is found.

韩汝珊, 弗里曼. 自洽LMTO方法计算半导体αSn、CdTe的电子结构[J]. 计算物理, 1984, 1(2): 187-199.

HAN RU-SHAN, A. J. FREEMAN. SELF-CONSISTENT LMTO APPROACH TO THE ELECTRONIC STRUCTURE OF SEMI-CONDUCTORS:αSn AND CdTe[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 1984, 1(2): 187-199.