Electronic structure of iron pyrite by the LMTO_ASA method
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 widt...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2021-03-01
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| Series: | Results in Physics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S221137972100125X |
| Summary: | 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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| ISSN: | 2211-3797 |