Electronic and optical properties of semiconducting iron disilicide

Abstract

Calculations of electronic properties of β-FeSi 2 by the LMTO method within the strict LDA scheme with correlation and exchange effects included have revealed new interesting details of the band structure of this material. We conclude that β-FeSi 2 is a quasi-direct semiconductor. On the basis of direct extended comparison of theoretical and experimental interband optical spectra of semiconducting iron disilicide, one may conclude on the correct description of the electronic and optical properties in the framework of LDA in the extended energy range up to 5 eV below and above the Fermi energy. Anisotropy effects have been theoretically predicted to occur in the optical properties of β-FeSi 2.