Topological Band Inversion and Chiral Majorana Mode in Hcp Thallium

Abstract: The chiral Majorana fermion is an exotic particle that is its own antiparticle. It can arise in a one-dimensional edge of topological materials, and especially that in a topological superconductor can be exploited in non-Abelian quantum computation. While the chiral Majorana mode (CMM) remains elusive, a promising situation is realized when superconductivity coexists with a topologically non-trivial surface state. Here, we perform fully non-empirical calculation for the CMM considering superconductivity and surface relaxation, and show that hexagonal close-packed thallium (Tl) has an ideal electronic state that harbors the CMM. The $k_z=0$ plane of Tl is a mirror plane, realizing a full-gap band inversion corresponding to a topological crystalline insulating phase. Its surface and hinge are stable and easy to make various structures. Another notable feature is that the surface Dirac point is very close to the Fermi level, so that a small Zeeman field can induce a topological transition. Our calculation indicates that Tl will provide a new platform of the Majorana fermion.