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Electronic structure of iron pyrite by the LMTO_ASA method
Journal article   Open access  Peer reviewed

Electronic structure of iron pyrite by the LMTO_ASA method

Refka Sai, Hatem Ezzaouia and Muaffaq M. Nofal
Results in physics, Vol.22, p.103950
03/2021
DOI: https://doi.org/10.1016/j.rinp.2021.103950

Abstract

Band gap Density of states Electronic structure Iron pyrite
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.
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https://doi.org/10.1016/j.rinp.2021.103950View
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