<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> band-structure calculation of the semiconductor β-FeSi2

Abstract

Results for β-FeSi2 obtained from self-consistent calculations with the augmented spherical wave ab initio band-structure method are presented. In accordance with several experimental findings, β-FeSi2 is found to be a semiconductor. The calculated gap is 0.44 eV and is indirect. The smallest direct gap is 0.46 eV and has a vanishingly small oscillator strength. The first across-gap transition with an appreciable oscillator strength has a corresponding energy gap of 0.77 eV.