Surface electronic structure with the linear methods of band theory
Surface electronic structure with the linear methods of band theory
复制标题
用能带理论的线性方法进行表面电子结构
DOI：
10.1103/physrevb.56.12874
复制
发表时间：
1997
影响因子：
3.7
通讯作者：
W. Schattke
中科院分区：
文献类型：
--
作者：
E. Krasovskii;W. Schattke
提出了一种计算半无限晶体中电子态的从头计算方法。利用扩展线性增广平面波方法，在精确的k⋅p带结构公式内得到了复杂的带结构。我们还提出了一种在界面处匹配波函数的变分方案。通过求解Al（100）表面的Schrödinger方程证明了该方法的实用性。我们在一步模型中计算了法向入射低能电子衍射谱、Γ点处的占据表面态和法向发射光电子能谱。结果与现有的测量结果吻合得很好。我们开发了一种简化的程序来评估晶体表面的导电性能，根据k∥投影实带结构。我们引入了一个新的量，电导指数，它的能量依赖关系显示出传输电流的确切能量依赖关系的总体特征。
We present an ab initio method for calculating electron states in a semi-infinite crystal. The complex band structure is obtained by the extended linear augmented-plane-wave method within the exact k⋅ p formulation of the band-structure problem. We also present a variational scheme of matching the wave functions at the interface. The practical applicability of the method is demonstrated by solving the Schrödinger equation for the (100) surface of Al. We have calculated the normal incidence low-energy electron-diffraction spectra, the occupied surface state at the Γ point, and the normal-emission photoelectron spectra within the one-step model. The results are in a good agreement with available measurements. We have developed a simplified procedure to assess the conducting properties of a crystal surface in terms of the k∥-projected real band structure. We introduce a new quantity, the conductance index, whose energy dependence is shown to yield gross features of the exact energy dependence of transmitted current.