Reconstruction, rumpling, and Dirac states at the (001) surface of a topological crystalline insulator Pb1-xSnxSe (2306.03582v2)

Abstract: Equilibrium atomic configuration and electronic structure of the (001) surface of IV-VI semiconductors PbTe, PbSe, SnTe and SnSe, is studied using the density functional theory (DFT) methods. At surfaces of all those compounds, the displacements of ions from their perfect lattice sites reveal two features characteristic of the rock salt crystals. First, the ionic displacements occur only along the direction perpendicular to the surface, and they exhibit the rumpling effect, i.e., the vertical shifts of cations and anions differ. Second, the interlayer spacing of the first few monolayers at the surface oscillates. Our results are in good agreement with the previous X-ray experimental data and theoretical results where available. They also are consistent with the presence of two {110} mirror planes at the (001) surface of the rock salt. One the other hand, experiments preformed for the topological Pb${1-x}$Sn$_x$ Se alloy indicate breaking of the mirror symmetry due to a large 0.3 {\AA} relative displacement of the cation and anion sublattices at the surface, which induces the opening of the gap of the Dirac cones. Our results for Pb${1-x}$Sn$_x$Se including the simulated STM images, are in contradiction with these findings, since surface reconstructions with broken symmetry are never the ground state configurations. The impact of the theoretically determined surface configurations and of the chemical disorder on the surface states is analyzed.