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Published on: July 18, 2025
Bulk band inversion and surface Dirac cones in LaSb and LaBi: Prediction of a new topological heterostructure
Urmimala Dey1, Monodeep Chakraborty2, A Taraphder2,3,4
1Centre for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India. urmimaladey@iitkgp.ac.in.
Abstract:
We perform ab initio investigations of the bulk and surface band structures of LaSb and LaBi and resolve the existing disagreements about the topological property of LaSb, considering LaBi as a reference. We examine the bulk band structure for band inversion, along with the stability of surface Dirac cones (if any) to time-reversal-preserving perturbations, as a strong diagnostic test for determining the topological character of LaSb, LaBi and LaSb-LaBi multilayer. A detailed ab initio investigation of a multilayer consisting of alternating unit cells of LaSb and LaBi shows the presence of band inversion in the bulk and a massless Dirac cone on the (001) surface, which remains stable under the influence of time-reversal-preserving perturbations, thus confirming the topologically non-trivial nature of the multilayer in which the electronic properties can be tailored as per requirement. A detailed [Formula: see text] invariant calculation is performed to arrive at a holistic conclusion.
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