Band topology and non-trivial surface States in type-II Dirac semi-metal (Ni, Pd)Te2

Abstract: The semi-metals having electrons near the Fermi level follow the relativistic equation of motion, and show Dirac or Weyl-type behavior. Their orbital resolved electronic bands analysis indicates the non-trivial topological states. Through the first principle methods, the electronic band structure of bulk and thin layers of transition metal dichalcogenides NiTe2 and PdTe2 are calculated and analyzed. Implementation of Hubbard corrections to the band structure indicates zero magnetization, though atoms of Ni are magnetic. Z2 invariant index is calculated for topological classification for both materials and is found to possess strong topology indicating robust topological surface states. Further, Fermi surfaces and topological surface states are computed into kz plane showing the presence of Dirac-fermions by forming of Dirac cone for PdTe2 but for NiTe2 we do not get clear evidence.