School of Nano-Science, Institute for Research in Fundamental Sciences (IPM), PO Box 19395-5531, Tehran, Iran.
J Phys Condens Matter. 2014 Apr 16;26(15):155502. doi: 10.1088/0953-8984/26/15/155502. Epub 2014 Mar 27.
The supercell approach enables us to treat the electronic structure of defective crystals, but the calculated energy bands are too complicated to understand or compare with angle-resolved photoemission spectra because of inevitable zone folding. We discuss how to visualize supercell band structures more effectively by incorporating unfolded spectral weights and orbital decompositions into them. We then apply these ideas to gain a better understanding of the band structure of graphene containing various types of point defects, including nitrogen impurity, hydrogen adsorbate, vacancy defects and the Stone-Wales defect.
超晶胞方法使我们能够处理有缺陷晶体的电子结构，但由于不可避免的能带折叠，计算出的能带非常复杂，难以理解或与角分辨光电子能谱进行比较。我们讨论了如何通过将未折叠的谱权重和轨道分解纳入其中，更有效地可视化超晶胞能带结构。然后，我们应用这些想法来更好地理解含有各种类型点缺陷的石墨烯的能带结构，包括氮杂质、氢吸附物、空位缺陷和斯通-威尔缺陷。
