【摘要】 采用基于密度泛函理论第一性原理从头计算的MedeA-VASP软件包,在计算电子结构时考虑自旋轨道耦合作用的情况下,系统地计算了拓扑绝缘体Bi₂Te₃体块及其密排面（0 1 1-5）薄膜从1层到6层的电子结构.通过计算发现,Bi₂Te₃体块是带隙为0.146eV的半导体,随着薄膜层数的逐渐递增,Bi₂Te₃密排面（0 1 1-5）薄膜出现了无能隙的拓扑表面态,这一结果与Bi₂Te₃（111）面的结果一致.更多还原

【Abstract】 Extensive attention has recently been focused on a newly discovered quantum state of matter,the so-called topological insulator.The electronic structures of bulk and close-packed planes thin films from one to six layers of Bi₂Te₃ employing spin-orbit coupling（SOC）is studied by MedeA-VASP of firstprinciple within the framework of density functional theory.By the calculations,the energy gap of bulk band structure is 0.146 eV.For Bi₂Te₃ films,the results show that the gapless topological surface states emerge with the film thickness in Bi₂Te₃ and this characteristic is in good accrod with Bi₂Te₃（111）films.更多还原