First-principles calculation of the electronic structure of the stoichiometric pyrite FeS2(1 0 0) surface (No. 03-11)

The geometry and the electronic structure of the stoichiometric FeS2(1 0 0) surface have been studied by using density-functional theory (DFT) method. The (1 0 0) surface is very stable, does not give any significant geometric relaxation and can be regarded as simple termination of the bulk structure along a plane of cleaved Fe–S bonds. The electronic structure at the (1 0 0) surface shows rather differences compared to the bulk electronic structure. The electronic structure of FeS2(1 0 0) surface is characterized by surface states in the forbidden zone. The highest occupied and the lowest unoccupied states are localized at surface Fe sites.