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在拓上有缺陷的扶手椅石墨烯纳米丝带的远程影响
Enrique Louis1, Guillermo Chiappe1, José A Vergés2
1Departamento de Física Aplicada, Instituto Universitario de Materiales de Alicante (IUMA), Universidad de Alicante, 03080 Alicante, Spain.
我们使用密度函数理论和模型哈密尔顿数研究了7/9-AGNR超级网的电子结构. 我们的发现表明,选的远程相互作用对于准确描述电子属性至关重要,解决理论模型之间的差异.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 7/9-AGNR超级网格表现出独特的电子特性,受其结构的影响.
- 了解它们的电子频段结构对于潜在的应用至关重要.
研究的目的:
- 为了研究7/9-AGNR超级网格的电子结构.
- 将密度函数理论 (DFT) 的结果与两个模型哈密尔顿 (Hubbard和PPP) 的结果进行比较.
- 解决理论模型和初始计算之间的差异.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 哈伯德 (Hu) 和帕里塞-帕尔-普普尔 (PPP) 模型的哈密尔顿数与平均场近似.
- 对拓状态的分析和选的长距离相互作用.
主要成果:
- 胡和PPP模型都预测,随着超级网格大小的增加,带间隙会减少.
- 与模型相比,DFT的结果显示了类似的趋势,但与模型相比,有数量上的差异.
- 一个经过选的长距离相互作用模型与调整的切线 (λ=2) 成功地重现了DFT结果.
结论:
- 旋转非极化解决方案在平均场水平上更好地描述7/9接口.
- 精确的电子结构需要超出哈伯德模型的远程相互作用.
- 选的长距离相互作用对于调和模型哈密尔顿和DFT对于7/9-AGNR超级格子至关重要.
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