Electronic structure and atomic configuration at the cleavage surface of zincblende compounds
Electronic structure and atomic configuration at the cleavage surface of zincblende compounds
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闪锌矿化合物解理面的电子结构和原子构型
DOI：
10.1088/0022-3719/10/11/026
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发表时间：
1977
期刊：
影响因子：
--
通讯作者：
C. M. Bertoni
中科院分区：
文献类型：
--
作者：
C. Calandra;F. Manghi;C. M. Bertoni
自洽性和原子畸变在确定GaAs和ZnSe解理表面的电子结构中的作用已经使用层方法和迭代紧束缚方法进行了研究，该方法考虑了表面和体电子构型之间的差异。几个表面带和共振附近的间隙和空透镜的投影散装带结构和它们的灵敏度的表面电位的修改进行了讨论。在GaAs的情况下，为了获得与实验数据合理一致的理论结果，在表面包含原子畸变是必不可少的。对于硒化锌，现有的实验信息不允许之间的歧视的理想和扭曲的配置的表面原子，尽管原子位移的敏感性的被占领的表面状态。
The role of self-consistency and of the atomic distortions in determining the electronic structure of the cleavage surfaces of GaAs and ZnSe has been investigated using the layer method and an iterative tight-binding approach, which takes account of the difference between the surface and bulk electronic configurations. Several surface bands and resonances are identified near the gaps and empty lenses of the projected bulk band-structure and their sensitivity to the modifications of the surface potential are discussed. In the case of GaAs the inclusion of the atomic distortions at the surface is essential in order to obtain theoretical results in reasonable agreement with the experimental data. For ZnSe the available experimental information does not permit discrimination between the ideal and distorted configuration of the surface atoms, in spite of the sensitivity of the occupied surface states to the atomic displacements.