Evolution of the topologically protected surface states in superconductor $\beta$-Bi${}_2$Pd from the three-dimensional to the two-dimensional limit

Abstract

The recent discovery of topologically protected surface states in the noncentrosymmetric $\alpha$-BiPd and the centrosymmetric $\beta$-Bi${}_2$Pd has renewed the interest in the Bi-Pd family of superconductors. Here, we employ first-principles calculations to investigate the structure, electronic, and topological features of $\beta$-Bi${}_2$Pd, in bulk and in thin films of various thicknesses. We find that the Van der Waals dispersion corrections are important for reproducing the experimental structural parameters, while the spin-orbit interaction is critical for properly describing the appearance of topological electronic states. By increasing the thickness of the slab, the Dirac-cone surface states and the Rashba-type surface states gradually emerge at 9 and 11 triple-layers.

8 pages, 6 figures

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• Experimental evidence of anomalously large superconducting gap on topological surface state of $\beta$-$\mathbf{B}{\mathbf{i}}_2\mathbf{Pd}$ film
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