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。
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.
出处
《计算物理》
CSCD
北大核心
1990年第1期85-90,共6页
Chinese Journal of Computational Physics
基金
国家自然科学基金
