arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 1609.09762cond-mat.mes-hall
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强各向同性$K_4$晶体的三维高自旋Dirac和Weyl色散

Three-dimensional higher-spin Dirac and Weyl dispersions in the strongly isotropic $K_4$ crystal

Masahisa Tsuchiizu

摘要:

采用基于第一性原理的紧束缚方法,分析了由$sp^2$杂化轨道形成的三维晶体($K_4$晶体)的电子结构.我们发现在$K_4$晶体中实现了体Dirac-cone色散。与石墨烯相反,狄拉克锥的能量色散在3D中是各向同性的,并且赝自旋$S=1$狄拉克锥出现在bcc布里渊区的$Γ$和$H$点处,其中三个带在属于$T_2$不可约表示的单个点处退化并合并。此外,通常的$S=1/2$狄拉克锥出现在$P$点。通过聚焦最近邻点之间的跳跃,我们给出了紧束缚哈密顿量与$4\times 4 $矩阵的解析形式,并给出了$S=1$和$S=1/2$ Dirac-cone色散的显式推导。我们还分析了自旋轨道耦合的影响,以研究如何在狄拉克点的简并解除。在$S=1$狄拉克点处,自旋轨道耦合将具有六重简并的能级提升为具有二维$\bar E_2$和四维$\bar F$表示的两个能级.值得注意的是,在$\bar F$点附近的所有色散都显示出与不同速度的动量的线性相关性。推导了$\bar F$点附近的有效哈密顿量,发现带接触点可用$S=3/2$ Weyl点描述.

英文摘要:

We analyze the electronic structure in the three-dimensional (3D) crystal formed by the $sp^2$ hybridized orbitals ($K_4$ crystal), by the tight-binding approach based on the first-principles calculation. We discover that the bulk Dirac-cone dispersions are realized in the $K_4$ crystal. In contrast to the graphene, the energy dispersions of the Dirac cones are isotropic in 3D and the pseudospin $S=1$ Dirac cones emerge at the $Γ$ and $H$ points of the bcc Brillouin zone, where three bands become degenerate and merge at a single point belonging to the $T_2$ irreducible representation. In addition, the usual $S=1/2$ Dirac cones emerge at the $P$ point. By focusing the hoppings between the nearest-neighbor sites, we show an analytic form of the tight-binding Hamiltonian with a $4\times 4 $ matrix, and we give an explicit derivation of the $S=1$ and $S=1/2$ Dirac-cone dispersions. We also analyze the effect of the spin-orbit coupling to examine how the degeneracies at Dirac points are lifted. At the $S=1$ Dirac points, the spin-orbit coupling lifts the energy level with sixfold degeneracy into two energy levels with two-dimensional $\bar E_2$ and four-dimensional $\bar F$ representations. Remarkably, all the dispersions near the $\bar F$ point show the linear dependence in the momentum with different velocities. We derive the effective Hamiltonian near the $\bar F$ point and find that the band contact point is described by the $S=3/2$ Weyl point.

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