Tight-binding description of graphene -: art. no. 035412
Tight-binding description of graphene -: art. no. 035412
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DOI：
10.1103/physrevb.66.035412
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发表时间：
2002-07-15
影响因子：
3.7
通讯作者：
Ordejón, P
中科院分区：
文献类型：
--
作者：
Reich, S;Maultzsch, J;Ordejón, P
我们研究了石墨烯和碳纳米管中π和π *电子带色散的紧密结合近似。具有固定γ(0)的最近邻紧密结合近似仅适用于非常有限的波矢量范围。我们导出了包含最多第三近邻的紧密结合色散的解析表达式。正如我们在石墨烯和三种选定的碳纳米管中所展示的那样，与更远的邻居的相互作用定性地改善了紧密结合的图像。
We investigate the tight-binding approximation for the dispersion of the pi and pi* electronic bands in graphene and carbon nanotubes. The nearest-neighbor tight-binding approximation with a fixed gamma(0) applies only to a very limited range of wave vectors. We derive an analytic expression for the tight-binding dispersion including up to third-nearest neighbors. Interaction with more distant neighbors qualitatively improves the tight-binding picture, as we show for graphene and three selected carbon nanotubes.