表面态理论中的Green函数方法

<正> 在表面电子态量子理论中,通常行之有效的是紧束缚模型和线性组合原子轨道(TB-LCAO)方法。在TB-LCAO方法中,选取某个能级的原子轨道波函数作为一组基,把晶体的单电子波函数用这组基展开。引进晶体体内和表面原子的Coulomb积分和共振积分,将Schrodinger方程化为差分方程的形式。

The Green Function Method in Suriace State Theory

The Green function method in surface state theory is outlined in this article first, and then is applied to calculated the surfase electronic states of a three dimensional semi-infinite crystal lattice。The result is compared with the result obtained by Grimley by means of TB-LCAO method and difference equation。We apply the Green function method to the surface electronic states when a two-side surface potential is considered。The re- sult gives two degenerate surface states localized on two surfaces correspon- dingly。