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中国物理学会期刊

三元硼化物W2CoB2中鲁棒的拓扑性质

Robust topological properties in ternary boride W2CoB2

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  • 拓扑材料中丰富的拓扑电子性质对材料的实际应用具有重要指导意义.本文基于第一性原理计算,研究了三元硼化物W2CoB2的拓扑电子结构性质.计算结果表明,在不考虑自旋-轨道耦合作用时,W2CoB2是拓扑节线半金属.其布里渊区内存在分别由镜面对称性以及空间反演和时间反演对称性联合保护的两种节线.这些节线在自旋-轨道耦合作用下全部打开了能隙,体系由节线半金属转变为Z2拓扑指标为(1;000)的强拓扑绝缘体,并且在(110)面上出现了一个受拓扑保护的无能隙表面狄拉克锥.该材料的拓扑相在应变下始终稳定,当对体系施加-5%至5%的大范围等轴应变时,在不考虑自旋-轨道耦合作用时,体系依旧呈现出节线半金属相且节线的形状和数量保持不变.当考虑自旋-轨道耦合作用时,体系仍保持强拓扑绝缘体相,其ΓX方向上狄拉克锥处的能隙大小随着应变的增大而先减小后增大.当应变增大至5%时,该能隙增大至最大值15 meV.本研究系统揭示了三元硼化物W₂CoB₂中鲁棒的非平庸拓扑电子结构性质,为拓扑节线半金属的研究以及低能耗自旋电子器件设计提供了良好的基础.

    Topological electronic materials have become a prominent research frontier in condensed matter physics. Using first-principles calculations, we study the topological electronic properties of the ternary boride \mathrmW_2 \mathrmCoB_2. After detailed Hubbard U calculation tests, we select the non-magnetic state as the ground state of the system. Firstly, we calculate the band structures of this material. When the spin-orbit coupling (SOC) is ignored, several nodal lines appear in the first Brillouin zone of \mathrmW_2 \mathrmCoB_2, and the material shows the topological nodal line semimetal phase. These nodal lines are protected by the mirror symmetry or the combined space-inversion and time-reversal symmetry. Some nodal lines form closed nodal rings, which intersect with the endless nodal lines extending throughout the whole Brillouin zone, forming nodal chains. All of the nodal lines are gapped when SOC is included, and the system transits into a strong topological insulator with Z_2 invariant of (1 ; 000). An odd number of gapless surface Dirac cones appear on the both (\overline1 10) and (001) surfaces, with the two branches connecting the valence and conduction bands respectively, confirming the nontrivial topological properties of \mathrmW_2 \mathrmCoB_2. The cleavage energies of these two surfaces are approximately 7.08 \mathrm~J \cdot \mathrm~m^-2, indicating their potential for experimental cleavage. The topological phase of this material remains stable under strain. After applying -5 \% to 5 \% equiaxial strain, the shape and number of nodal lines are not affected, and the system still shows the topological nodal line semimetal phase in the absence of SOC. When SOC is considered, the system remains the strong topological insulator phase. Specifically, the band gap at the Dirac point along the \Gamma \rightarrow X direction first decreases and then increases with the increase of strain. It decreases to a minimum value of 0.63 meV under the strain of -2.2 \% and then reaches the maximum value of 15 meV when the strain increases to 5 \%. The band gap variation is attributed to the hybridization between the \mathrmW-d_x^2-y^2 and \mathrmCo-d_y z orbitals. This hybridization initially weakens as the strain increases from -5 \% to -2.2 \%, but then becomes stronger as the strain is further increased. Furthermore, when the uniaxial strain along z-axis ranging from 5 \% to -3.99 \% is applied, the band gap at the X point gradually decreases, and the system remains the strong topological insulator phase. When the uniaxial strain reaches -3.99 \%, the band gap at the X point closes, indicating the topological phase transition critical point. With the further decrease of strain, this band gap opens again, and the system transitions into a weak topological insulator. This study systematically reveals the robust nontrivial topological electronic properties in the ternary boride \mathrmW_2 \mathrmCoB_2, laying the foundation for the research on topological nodal line semimetal and the design of low-dissipation spintronic devices.

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