Electronic structure of Fe₄Si_4–xGe_x (x = 0–4) compounds: ab initio calculation

Abstract

The structural and electronic properties of Fe4Si4–x Gex (x = 0–4) with a cubic B20‐type structure are investigated by density functional theory using an ab initio method. The calculations are based on a plane‐wave expansion of the electronic wave functions and performed using the local density approximation. It is found that these compounds are narrow‐gap semiconductors in the non‐magnetic state. The band gap is found to decrease with increasing x, and the B20 FeSi is a small‐gap semiconductor with sharp density of states features near the top of the valence band. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)