Electronic structure of iron pyrite by the LMTO_ASA method

Abstract

We obtain the self-consistent band structure and density of states of iron pyrite FeS2 using the linear muffin-tin orbital method in the atomic-sphere approximation (LMTO-ASA). Both the electronic structure and density of states are discussed in detail. The calculated band gap is direct, with a width of 0.90508 eV. These results agree with experimental measurements. The calculated density of states shows that the valence band is fully occupied while the first conduction band is unoccupied.

Keywords

• Iron pyrite
• Band gap
• Density of states
• Electronic structure