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Abstract
By means of first-principles and ab initio tight-binding calculations, we found that the compound of NaBi is a three-dimensional non-trivial topological metal. Its topological feature can be confirmed by the presence of band inversion, the derived effective Z2 invariant and the non-trivial surface states with the presence of Dirac cones. Interestingly, our calculations further demonstrated that NaBi exhibits the uniquely combined properties between the electron-phonon coupling superconductivity in nice agreement with recent experimental measurements and the obviously anisotropic but extremely low thermal conductivity. The spin-orbit coupling effects greatly affect those properties. NaBi may provide a rich platform to study the relationship among metal, topology, superconductivity and thermal conductivity.
Highlights
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
By means of first-principles and ab initio tight-binding calculations, we found that the compound of NaBi is a three-dimensional non-trivial topological metal
Among trivial semimetals (TSMs), there are two classes of peculiar materials, topological Dirac semimetals (TDSs)[5,6,7,8] and topological Weyl semimetals (TWSs)[9,10,11,12,13,14,15,16,17,18], in which Fermi surfaces are consisted of isolated Fermi points in lattice momentum space
Summary
Because the topological non-trivial states of specified TMs’ surface crossing the Fermi level can be mixed by trivial metallic bands, the real realization of TMs with the striking observable effects poses a challenge. Within this context, through first-principles calculations with the framework of Density Functional Theory (DFT) by employing the VASP code[42,43], here we reported a native 3D TM, NaBi, which exhibits the combined interesting properties of the electron-phonon induced super-conductivity and the obviously anisotropic but extremely low bulk thermal conductivity.
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