Electronic structure and optical properties of beta -FeSi2.

Antonov V.N., Jepsen O., Henrion W., Rebien M., Stauss P., Lange H.

Max-Planck-Institut für Festkörperforschung, D-70569 Stuttgart, Federal Republic of Germany;
Hahn-Meitner-Institut Berlin GmbH, Abteilung Photovoltaik, Rudower Chaussee 5, D-12489 Berlin, Federal Republic of Germany

We have investigated the optical properties of beta -FeSi2 experimentally and theoretically. The measured optical functions were compared with those calculated using the local-density-functional theory and the linear muffin-tin orbital method. The calculated electronic structure is analyzed using orbital-projected densities of states and the optical functions are interpreted in terms of interband transitions. We find generally excellent agreement between theory and experiment.

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Physical Review B, 57 8934-8, 1998.

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