Araújo Augusto L, Ferreira Gerson J, Schmidt Tome M
Instituto de Física, Universidade Federal de Uberlândia, Uberlândia, Minas Gerais, 38400-902, Brazil.
Sci Rep. 2018 Jun 21;8(1):9452. doi: 10.1038/s41598-018-27827-x.
We combine first principles calculations with a group theory analysis to investigate topological phase transitions in the stacking of SnTe monolayers. We show that distinct finite stacking yields different symmetry-imposed degeneracy, which dictates the hybridization properties of opposite surface states. For SnTe aligned along the [001] direction, an (even) odd number of monolayers yields a (non)symmorphic space group. For the symmorphic case, the hybridization of surface states lead to band inversions and topological phase transitions as the sample height is reduced. In contrast, for a nonsymmorphic stacking, an extra degeneracy is guaranteed by symmetry, thus avoiding the hybridization and topological phase transitions, even in the limit of a few monolayers. Our group theory analysis provide a clear picture for this phenomenology and matches well the first principles calculations.
我们将第一性原理计算与群论分析相结合,以研究SnTe单层堆叠中的拓扑相变。我们表明,不同的有限堆叠会产生不同的对称性导致的简并性,这决定了相反表面态的杂化特性。对于沿[001]方向排列的SnTe,偶数(奇数)个单分子层会产生一个(非)对称空间群。对于对称情况,随着样品高度的降低,表面态的杂化会导致能带反转和拓扑相变。相比之下,对于非对称堆叠,对称性保证了额外的简并性,从而避免了杂化和拓扑相变,即使在少数单分子层的极限情况下也是如此。我们的群论分析为这种现象学提供了清晰的图景,并且与第一性原理计算结果非常吻合。