在高压下单元分子导体中迪拉克电子系统的出现
Reizo Kato1, HengBo Cui1, Takao Tsumuraya1,2
1Condensed Molecular Materials Laboratory, RIKEN , Wako-shi, Saitama 351-0198, Japan.
Journal of the American Chemical Society
|January 26, 2017
概括
一个新的迪拉克电子系统在高压下在单元分子导体[Pd(dddt) 2中出现. 这项由密度函数理论驱动的发现揭示了分子材料中独特的电子性质.
科学领域:
- 凝聚物质物理学
- 材料科学
- 固态化学
背景情况:
- 单元分子导体表现出不同的电子状态.
- 了解压力诱导的电子相变对于新材料设计至关重要.
研究的目的:
- 在单元分子导体中研究狄拉克电子系统的出现.
- 在高压下阐明迪拉克圆形成的机制.
主要方法:
- 第一个原理密度函数理论 (DFT) 的计算.
- 使用紧密结合模型进行分析.
- 在高压实验条件下 (12.6 GPa).
主要成果:
- 在12.6GPa的分子导体中发现了迪拉克.
- 这种材料表现出温度独立的电阻,
- DFT计算显示出来自重叠的HOMO和LUMO波段的迪拉克点.
结论:
- 高压诱导单元分子导体中的迪拉克电子系统[Pd(dddt) ].
- 电子带结构和分子层相互作用决定了迪拉克的形成.
- 这一发现为探索分子材料的拓电子状态开辟了新的途径.
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