原子与分子物理学报Issue(1)：86-90,5.DOI:10.3969/j.issn.1000-0364.2015.01.013
石墨烯能带中的重叠矩阵效应:Tight-Binding方法在模拟中的研究
The overlap matrix effect in graphene band structure:A theoretical investigation of tight-binding method
摘要
Abstract
By employing the tight-binding method, we calculated the valence band ( π) and the conduction band ( π∗) of graphene. Under the consideration of the overlap matrix effect in the case of nonorthogonal ba-sis, when the overlap integral parameter s decreases, the conduction band gets closer to the Fermi surface and the valence band becomes further to the Fermi surface. When the parameter s is smaller than 0. 1, it almost keeps the change of energy band induced by the atoms in real space. If s becomes larger, such as, s=0. 4, the energy band is totally distorted and leads to the unphysical phenomenon. Moreover, we have calculated the den-sity of states of graphene. On the Fermi surface (Dirac point), the density of states is zero, and we also ob-served a linear variation around the Dirac point.关键词
紧束缚近似/重叠矩阵效应/能态密度/费米面Key words
Tight-binding approximation/Overlap matrix effect/Band structure/Density of states/Fermi sur-face分类
数理科学引用本文复制引用
李伟,徐鑫,刘润..石墨烯能带中的重叠矩阵效应:Tight-Binding方法在模拟中的研究[J].原子与分子物理学报,2015,(1):86-90,5.
