半导体光学元器件的飞速发展激发了大量有关硅表面及其吸附以及半导体界面光学性质的理论研究。从微观电子结构数据计算线性和非线性光学常数和光谱是一种有效的方法。我们采用高斯型基表象作为紧束缚方法中的原子轨道,用6层或12层排 The rapid development of semiconductor optical components has stimulated a lot of theoretical research on the surface of silicon and its adsorption as well as the optical properties of the semiconductor interface. Calculating linear and nonlinear optical constants and spectra from microscopic electronic structure data is an effective method. We use Gaussian basis representation as the atomic orbit in the tight binding method, using six or twelve-layer rows