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首页> 外文期刊>Physica status solidi, B. Basic research >Electronic properties of extended graphene nanomaterials from GW calculations
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Electronic properties of extended graphene nanomaterials from GW calculations

机译：GW计算得到的扩展石墨烯纳米材料的电子性能

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摘要

A description of the electronic properties of model zigzag carbon nanotubes (CNTs) and chiral-edge graphene nanoribbon using a computational method for accelerating first-principles Green function calculations is presented. This approach utilizes an optimal basis set for representing the polarization propagator lowering the computational cost without loss of accuracy. The electronic structures and the equilibrium geometries were obtained within the pseudopotential implementation of ab initio total energy density functional theory. Accurate calculations to determine quasiparticle excitations in carbon nanostructures, notably electronic band gap, are performed in the framework of GWtreatment of self-energy. The obtained results on band gaps for (7,0), (8,0) CNTs at Gamma point and calculations on (4,2) nanoribbon with edge irregularities show the potential of this method to perform accurate calculations on large carbon-based systems of technological interest and structures with localized defects, otherwise difficult to address with conventional approaches. This method, recently implemented by Umari et al. [Umari et al., Phys. Rev. B 79, 201104 (2009)], may be used as a predictive tool of spectral properties, excited states and optical response in extended systems.
机译：介绍了使用一种用于加速第一性原理格林函数计算的计算方法对模型之字形碳纳米管（CNT）和手性边缘石墨烯纳米带的电子特性的描述。该方法利用最佳基础集来表示偏振传播器，从而降低了计算成本而又不损失准确性。电子结构和平衡几何结构是在从头算起总能量密度泛函理论的拟势实现范围内获得的。确定碳纳米结构中准粒子激发的准确计算，特别是电子带隙，是在对自能进行GW处理的框架内进行的。获得的（7,0），（8,0）碳纳米管在Gamma点的带隙结果以及具有边缘不规则性的（4,2）纳米带的计算表明，该方法在大型碳基系统上进行精确计算的潜力技术兴趣和具有局部缺陷的结构，否则很难用常规方法解决。这种方法最近由Umari等人实现。 [Umari等，Phys。修订版B 79，201104（2009）]，可用作扩展系统中光谱特性，激发态和光学响应的​​预测工具。

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