LMTO能带计算中空原子球和原子空d态的作用

计算物理 ›› 1990, Vol. 7 ›› Issue (1): 85-90.

LMTO能带计算中空原子球和原子空d态的作用

王仁智¹, 黄美纯²

1. 厦门大学物理系 361005;
2. 中闪高等科学技术中心(CCAST), 理论物理分中心

收稿日期:1989-04-16 出版日期:1990-03-25 发布日期:1990-03-25
基金资助:
国家自然科学基金资助的课题

EFFECT OF EMPTY ATOMIC SPHERES AND ATOMIC EMPTY d STATES ON THE BAND STRUCTURE IN sp³-SEMICONDUCTORS

Wang Renzhi¹, Huang Meichun²

1. Dept. of Physics, Xiamen University, Xiamen;
2. Centre of Theoretical Physics, CCAST (World Laboratory), Beijing, Dept. of Physics, Xiamen University, Xiamen

Received:1989-04-16 Online:1990-03-25 Published:1990-03-25

摘要/Abstract

摘要： 本文研究LMTO能带计算中空原子球和空d态(未填充价电子的d态)的特征和作用。提出一种只在矩阵元计算中计入空d态和空原子球的p、d态的计算方案,在GaAs能带的实际计算中表明,该计算方法把通常求解的36×36阶久期方程减小为10×10阶,仍然得出合理的能带结构,然而,计算效率显著地提高。

Abstract: The features and functions of both the empty atom-spheres and atomic empty d-states in linearized muffin tin orbital (LMTO) band structure calculations for sp³-semiconductors are investigated. A new approach, in which the states associated with atomic empty d states and empty-sphere p and d states are only incorprated in the evaluation of matrix elements is suggested. The method is spplied to study the band struture of gaAs as a test case. It is shown that the convantional secular determinant with a size of 36×36 can be reduced to a much smaller one with a aize of 10×10 and the results are still quite reasonable.

王仁智, 黄美纯. LMTO能带计算中空原子球和原子空d态的作用[J]. 计算物理, 1990, 7(1): 85-90.

Wang Renzhi, Huang Meichun. EFFECT OF EMPTY ATOMIC SPHERES AND ATOMIC EMPTY d STATES ON THE BAND STRUCTURE IN sp³-SEMICONDUCTORS[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 1990, 7(1): 85-90.