Abstract:The electronic properties of FeS₂ (100) surface were studied by using a density-functional theory(DFT) method. The very stable (100) surface does not give any significant geometric relaxation and can be regarded as a simple termination of the bulk structure along a plane of cleaved Fe-S bonds. The electronic structure of FeS₂ (100) surface is characterized by surface states in its forbidden zone. The highest occupied and the lowest unoccupied states localize at surface Fe sites. Fe sites are energetically favored over S₂ sites for redox interaction with electron donor or acceptor species on (100) surface.

Key words: density functional theory(DFT); surface energy; electronic structure of surface; native surface state; FeS₂