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.
Superconductivity and electronic structure evolution in the enforced semimetal Fe-doped ZrTe$_2$
Escola de Engenharia de Lorena - DEMAR, Universidade de São Paulo(洛雷纳工程学院-DEMAR,圣保罗大学);Laboratory for Quantum Matter under Extreme Conditions, Instituto de Física, Universidade de São Paulo(极端条件下量子物质实验室,物理研究所,圣保罗大学)
Bulk and surface electronic structure of MoAlB(010)
Aarhus University(奥胡斯大学);DTU(丹麦技术大学);University of Chemistry and Technology Prague(布拉格化工大学);STFC Rutherford Appleton Laboratory(STFC卢瑟福阿普尔顿实验室);University of St Andrews(圣安德鲁斯大学);Diamond Light Source Ltd(钻石光源有限公司)
Magnetically tunable symmetry-enforced nodal lines producing huge anomalous Hall conductivity in altermagnetic $α$-MnTe
International Research Centre Magtop, Institute of Physics, Polish Academy of Sciences(波兰科学院物理研究所磁顶国际研究中心);Institute of Physics, Polish Academy of Sciences(波兰科学院物理研究所);New Technologies-Research Center, University of West Bohemia in Pilsen(比尔森西波希米亚大学新技术研究中心);Photon Science Division, Paul Scherrer Institut(保罗谢尔研究所光子科学部);Institute of Semiconductor and Solid State Physics, Johannes Kepler University of Linz(林茨约翰内斯开普勒大学半导体与固体物理研究所);Solaris National Synchrotron Radiation Centre(索拉里斯国家同步辐射中心)
Quantization of spin circular photogalvanic effect in altermagnetic Weyl semimetals
Institute of Science Tokyo(东京科学大学);Max Planck Institute for the Physics of Complex Systems(马克斯·普朗克复杂系统物理研究所);Max Planck Institute for Chemical Physics of Solids(马克斯·普朗克固体化学物理研究所);Czech Academy of Sciences(捷克科学院);the University of Tokyo(东京大学);Hiroshima University(广岛大学);RIKEN(理化学研究所)
Observation and Control of Moiré-Tailored Topological Dirac States
Universität Würzburg(维尔茨堡大学);RIKEN Center for Emergent Matter Science (CEMS)(理化学研究所新兴物质科学中心);CNR-IOM Istituto Officina dei Materiali(国家研究委员会材料研究所);University of West Bohemia(西波希米亚大学);University of Bologna(博洛尼亚大学)
Dirac points and Weyl phase in a honeycomb altermagnet
Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices, State Key Laboratory of Optoelectronic Materials and Technologies, Center for Neutron Science and Technology, School of Physics, Sun Yat-Sen University(中山大学物理学院)
First-principles calculations of spin-split bands in chiral hybrid organic-inorganic perovskites ($R$/$S$-PEA)PbI$_3$ and ($R$/$S$-NEA)PbI$_3$
Institute for Materials Research, Tohoku University(东北大学物质材料研究所学);Department of Applied Physics, Tokyo University of Science(东京科学大学应用物理系);School of Advanced Science and Engineering, Waseda University(早稻田大学先进理工学研究院)