arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2108.05375cond-mat.mtrl-sci
收藏

正交晶体中对称性增强的拓扑能带交叉:分类和材料发现

Symmetry-enforced topological band crossings in orthorhombic crystals: Classification and materials discovery

Andreas Leonhardt, Moritz M. Hirschmann, Niclas Heinsdorf, Xianxin Wu, Douglas H. Fabini, Andreas P. Schnyder

摘要:

我们确定了所有的自旋-轨道耦合和非自旋-轨道耦合的斜方晶体中的电子强迫带交叉,并讨论了它们的拓扑性质。我们发现,正交晶体可以主机大量不同的带简并,包括可移动的外尔和狄拉克点与沙漏色散,四倍双外尔点,外尔和狄拉克节线,几乎可移动的节线,节链,拓扑节面。有趣的是,在空间群18、36、44、45和46中的自旋轨道耦合材料可以具有在整个布里渊区中只有两个外尔点的带对。这导致费米弧的连接性更简单,并且比具有四个或更多外尔点的材料具有更明显的拓扑响应。此外,我们表明,空间群56,61和62的对称性,强制非平凡的弱$\mathbb{Z}_2$拓扑结构的材料具有强的自旋轨道耦合,导致螺旋表面状态。有了这些分类结果在手,我们进行广泛的数据库搜索正交材料结晶在相关的空间群。我们发现Sr $_2$ Bi $_3$和IrPDMATHABMN Si具有跨越费米能的带,具有对称性强制的非平凡的$\mathbb{Z}_2$不变量,CuIrB在费米能附近具有节链,Pd $_7$ Se $_4$和Ag $_2$ Se表现出四重双外尔点,即使在没有自旋轨道耦合的情况下,后一个也是如此,而AuTlSb的四重简并是由相交的节线组成的。对于这些例子中的每一个,我们计算从头算能带结构,讨论它们的拓扑结构,并在某些情况下还计算表面状态。

英文摘要:

We identify all symmetry-enforced band crossings in nonmagnetic orthorhombic crystals with and without spin-orbit coupling and discuss their topological properties. We find that orthorhombic crystals can host a large number of different band degeneracies, including movable Weyl and Dirac points with hourglass dispersions, fourfold double Weyl points, Weyl and Dirac nodal lines, almost movable nodal lines, nodal chains, and topological nodal planes. Interestingly, spin-orbit coupled materials in the space groups 18, 36, 44, 45, and 46 can have band pairs with only two Weyl points in the entire Brillouin zone. This results in a simpler connectivity of the Fermi arcs and more pronounced topological responses than in materials with four or more Weyl points. In addition, we show that the symmetries of the space groups 56, 61, and 62 enforce nontrivial weak $\mathbb{Z}_2$ topology in materials with strong spin-orbit coupling, leading to helical surface states. With these classification results in hand, we perform extensive database searches for orthorhombic materials crystallizing in the relevant space groups. We find that Sr$_2$Bi$_3$ and Ir$_2$Si have bands crossing the Fermi energy with a symmetry-enforced nontrivial $\mathbb{Z}_2$ invariant, CuIrB possesses nodal chains near the Fermi energy, Pd$_7$Se$_4$ and Ag$_2$Se exhibit fourfold double Weyl points, the latter one even in the absence of spin-orbit coupling, whereas the fourfold degeneracies in AuTlSb are made up from intersecting nodal lines. For each of these examples we compute the ab-initio band structures, discuss their topologies, and for some cases also calculate the surface states.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

↑