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Predicting Dirac semimetals based on sodium ternary compounds (基于钠三元化合物预测Dirac半金属)
发布时间:2018-12-13

Predicting Dirac semimetals based on sodium ternary compounds (基于钠三元化合物预测Dirac半金属)
Bo PengChangming YueHao ZhangZhong Fang & Hongming Weng 
npj Computational Materials 4:68 (2018)
doi:s41524-018-0124-5
Published online:04 December 2018
Abstract| Full Text | PDF OPEN

摘要:由于晶体结构、组分原子和能带拓扑之间的关系复杂且难以捉摸,要预测新的Dirac半金属以及其他拓扑材料,挑战性极大。本研究展示了一种通过探索化学自由度来设计Dirac半金属的方法。基于对众所周知的Dirac半金属Na3Bi的理解,定位了同一家族材料中的三种化合物:Na2MgSn, Na2MgPb和Na2CdSn。此外,能精确估算能带反转的杂化泛函计算表明,Na2MgPb和Na2CdSn具有Dirac半金属的能带拓扑。在(100)和(010)表面上具有拓扑非平庸表面态,即连接体Dirac点投影的费米弧。最重要的是,候选化合物是动力学稳定的并且已经被实验合成过。本研究所提出的思想方法可以启发人们基于对现有拓扑材料的理解去计算预测新的材料   

Abstract:Predicting new Dirac semimetals, as well as other topological materials, is challenging since the relationship between crystal structure, component atoms and band topology is complex and elusive. Here, we demonstrate an approach to design Dirac semimetals via exploring chemical degree of freedom. Based on understanding of the well-known Dirac semimetal, Na3Bi, three compounds in one family, namely Na2MgSn, Na2MgPb, and Na2CdSn, are located. Furthermore, hybrid-functional calculations with improved accuracy for estimation of band inversion show that Na2MgPb and Na2CdSn have the band topology of Dirac semimetals. The nontrivial surface states with Fermi arcs on the (100) and (010) surfaces are shown to connect the projection of bulk Dirac nodes. Most importantly, the candidate compounds are dynamically stable and have been experimentally synthesized. The ideas in this work could stimulate further predictions of topological materials based on understanding of existing ones. 

Editorial Summary

Dirac semimetals: materials discovery (Dirac半金属:新材料发现) 

该研究基于第一原理计算探索化学自由度,建立了一种寻找新Dirac半金属的方法,该半金属是一种令人振奋的拓扑材料,但之前在理论上却难以识别。来自复旦大学的张浩和中国科学院物理所的翁红明(本刊编委、学术编辑)等科研人员,提出了一种化学直观的方法来寻找新的Dirac半金属。从已知材料Na3Bi开始,他们在计算上改变化学成分,同时保持晶体和电子结构尽可能接近原始化合物,并挑选出了3种有希望的化合物。他们还确定了有助于预测材料是否会出现能带反转的化学规则,这是获得拓扑特性的关键因素,从而 发现了两种具有拓扑性质的候选材料。他们的设计策略也可以应用于寻找其他类型的拓扑材料

First-principle calculations leveraging the chemical degree of freedom are used to establish an approach for finding new Dirac semimetals, which are exciting topological materials, but challenging to identify theoretically. Hao Zhang, Hongming Weng and colleagues from different Chinese institutions propose a chemically intuitive approach to the search for new Dirac semimetals. Starting from a known material, Na3Bi, they computationally vary the chemical composition while maintaining the crystal and electronic structure as close as possible to that of the original compound and single out three promising compounds. They also identify chemical rules that help predict whether a material will display band inversion, a key ingredient for obtaining topological properties, finding that two of the material candidates should display it. Their design strategy could be applied also to other classes of topological materials.

 
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