在蜂化合物中的拓绝缘体与拓狄拉克半金属
Xiuwen Zhang1,2, Qihang Liu2, Qiunan Xu3
1Shenzhen Key Laboratory of Flexible Memory Materials and Devices, College of Electronic Science and Technology , Shenzhen University , Guangdong 518060 , China.
Journal of the American Chemical Society
|September 27, 2018
概括
我们在ABX材料中发现了拓绝缘体和拓狄拉克半金属的化学分类. 这种分类为设计新的拓量子材料提供了简单的组成规则.
科学领域:
- 凝聚物质物理学
- 材料科学
- 量子化学
背景情况:
- 材料中的化学组成与异常量子性质之间的关系仍然难以阐明.
- 了解拓绝缘体 (TI) 和拓狄拉克半金属 (TDSM) 等量子相对于下一代电子来说至关重要.
研究的目的:
- 在ABX蜂结构中建立拓绝缘体和拓迪拉克半金属相的一般化学分类.
- 确定预测TI和TDSM阶段的选择性形成的组成规则.
- 发现具有实践应用潜力的稳定拓材料.
主要方法:
- 现有和假设的816种ABX化合物的高通量计算选.
- 化学公式和元素周期表位置的分析.
- 确定与稳定的拓相相关的结构图案.
主要成果:
- 将816个ABX化合物分为拓绝缘体 (160),拓狄拉克半金属 (96),普通绝缘体 (282) 和金属 (278).
- 确定了化学规律:TDSM形成与列XI,XII或Mg中的B原子有关;TI形成与列I或II中的B原子有关.
- 在化物化合物中发现了一种稳定的结构图案,同时保证了拓绝缘和热力学稳定性.
结论:
- 在ABX材料中建立了TI和TDSM阶段的明确化学分类.
- 简单的组成规则用于新拓材料的定向设计.
- 这些发现为新型拓量子材料的合理设计铺平了道路.
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