论文标题

Xagbi中的对称驱动拓扑阶段(X = BA,SR):Ab-Initio混合功能计算

Symmetry driven topological phases in XAgBi (X=Ba,Sr): An Ab-initio hybrid functional calculations

论文作者

Barman, Chanchal K., Mondal, Chiranjit, Pathak, Biswarup, Alam, Aftab

论文摘要

密度功能理论(DFT)方法已被普遍用来预测真实材料(如Dirac,Weyl Semimimetals等)中的拓扑顺序和非平凡带交叉。但是,使用较不准确的交换相关功能通常会产生对非平凡带顺序的错误预测,从而误导了对此类材料的实验判断。使用相对准确的混合功能交换相关,我们探索了一组(已经)实验合成的材料(在空间组p6_3/mmc中结晶)我们的计算基于更准确的功能,有助于纠正此材料类别的各种先前的预测。基于点组对称分析和AB-INITIO计算,我们系统地展示了通过合金工程通过合金工程破裂的晶格对称性如何在单个材料中表现出不同的费米子行为,即Dirac,Triple Point和Weyl。在各种化合物中,Xagbi(X = BA,SR)被证明是两个理想的候选者,其中拓扑结节点非常接近费米水平,在最小/无额外的费米口袋内。我们进一步研究了Baagbi的Dirac,Triple Point和Weyl半金属相的表面状态和Fermi Arc拓扑。我们坚信,尽管晶体对称性对于保护频带交叉是必不可少的,但在任何DFT计算中使用精确的交换相关功能是正确预测带顺序的重要必要性,可以在将来的实验中信任和探索。

Density functional theory (DFT) approaches have been ubiquitously used to predict topological order and non-trivial band crossings in real materials, like Dirac, Weyl semimetals and so on. However, use of less accurate exchange-correlation functional often yields false prediction of non-trivial band order leading to misguide the experimental judgment about such materials. Using relatively more accurate hybrid functional exchange-correlation, we explore a set of (already) experimentally synthesized materials (crystallizing in space group P6_3/mmc) Our calculations based on more accurate functional helps to correct various previous predictions for this material class. Based on point group symmetry analysis and ab-initio calculations, we systematically show how lattice symmetry breaking via alloy engineering manifests different fermionic behavior, namely Dirac, triple point and Weyl in a single material. Out of various compounds, XAgBi (X=Ba,Sr) turn out to be two ideal candidates, in which the topological nodal point lie very close to the Fermi level, within minimal/no extra Fermi pocket. We further studied the surface states and Fermi arc topology on the surface of Dirac, triple point and Weyl semimetallic phases of BaAgBi. We firmly believe that, while the crystal symmetry is essential to protect the band crossings, the use of accurate exchange correlation functional in any DFT calculation is an important necessity for correct prediction of band order which can be trusted and explored in future experiments.

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