论文标题
二维稀土单钙化物Mx中的非词性结节金属(M = SC,Y; X = S,SE,TE)
Nonsymmorphic nodal-line metals in the two-dimensional rare earth monochalcogenides MX (M = Sc, Y; X = S, Se, Te)
论文作者
论文摘要
我们预测一个新的二维(2D)稀土单钙化物材料MX(M = SC,Y; X = S,SE,TE)的家族。根据第一原理的计算,我们确认它们的稳定性并系统地研究其机械性能。我们发现这些材料是金属的,有趣的是,它们在整个Brillouin区域的低能带结构中具有淋巴结线,在没有自旋轨道耦合(SOC)的情况下,受非肌晶体晶体对称性保护。 SOC在节点线上打开了较小的能量间隙,除了两个高对称点,在该点获得四倍的2D旋转轨道零点。我们表明,在单轴和双轴菌株下,这些拓扑带特征是鲁棒的,但可以通过剪切应变来提起。我们还研究了这些材料的光电传导性,并表明可以从光学吸收光谱中推断出菌株下的带状结构的转化。我们的工作揭示了具有有趣的机械和电子特性的2D拓扑金属材料的新家族,这将促进2D中启用非词法对称性的淋巴结特征的研究。
We predict a new family of two-dimensional (2D) rare earth monochalcogenide materials MX (M = Sc, Y; X = S, Se, Te). Based on first-principles calculations, we confirm their stability and systematically investigate their mechanical properties. We find that these materials are metallic and interestingly, they possess nodal lines in the low-energy band structure surrounding the whole Brillouin zone, protected by nonsymmorphic crystal symmetries in the absence of spin-orbit coupling (SOC). SOC opens small energy gaps at the nodal line, except for two high-symmetry points, at which fourfold degenerate 2D spin-orbit Dirac points are obtained. We show that these topological band features are robust under uniaxial and biaxial strains, but can be lifted by the shear strain. We also investigate the optical conductivities of these materials, and show that the transformation of the band structure under strain can be inferred from the optical absorption spectrum. Our work reveals a new family of 2D topological metal materials with interesting mechanical and electronic properties, which will facilitate the study of nonsymmorphic symmetry enabled nodal features in 2D.