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Electronic Band Structure and Bonding Nature of Ternary Compound Ni1/3TiS2

The nature of bonding in intercalation compound Ni1/3TiS2 is studied by calculating the bond orders on the basis of self-consistent APW band calculations. It is found that the 3dγ states of Ni atoms make covalent-like bonds with the S 3p states while the 3de states of Ni and Ti atoms form bonding and antibonding bands. The results are discussed in connection with the recent photoemmission experiments.