Electronic structure of Millerite NiS

Details Electronic structure of Millerite NiS Electronic structure of Millerite NiS

2002-07-10

arxiv.org/abs/cond-mat/0207262v1

Physics

Condensed Matter

Strongly Correlated Electrons

15 Pages with 5 figures. To appear in Phys.Rev.B

Scientific paper

10.1103/PhysRevB.66.115105

We investigate the electronic structure of Nickel sulphide (NiS) in the millerite phase using electron spectroscopic measurements and band structure as well as model Hamiltonian calculations. While band structure calculations are found to be relatively more successful in describing the experimental valence band spectrum of this highly conducting phase compared to the hexagonal phase of NiS, cluster calculations including electron correlation effects are found to be necessary for the description of certain features in the experimental spectra, indicating importance of correlation effects even in a highly metallic system. The electronic parameter strengths obtained from these calculations confirm that the millerite NiS is a highly covalent pd-metal. The comparative study of hexagonal and millerite forms of NiS, provides the information concerning the evolution of the spectral function in a pd-metal as a function of covalency.

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