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The semi-metals having electrons near the Fermi level follow the relativisticequation of motion, and show Dirac or Weyl-type behavior. Their orbitalresolved electronic bands analysis indicates the non-trivial topologicalstates. Through the first principle methods, the electronic band structure ofbulk and thin layers of transition metal dichalcogenides NiTe2 and PdTe2 arecalculated and analyzed. Implementation of Hubbard corrections to the bandstructure indicates zero magnetization, though atoms of Ni are magnetic. Z2invariant index is calculated for topological classification for both materialsand is found to possess strong topology indicating robust topological surfacestates. Further, Fermi surfaces and topological surface states are computedinto kz plane showing the presence of Dirac-fermions by forming of Dirac conefor PdTe2 but for NiTe2 we do not get clear evidence.

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