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Electronic structure of Fe 4 Si 4– x Ge x ( x = 0–4) compounds: ab initio calculation
Author(s) -
Ameereh G. I.,
Hamad B. A.,
Khalifeh J. M.
Publication year - 2009
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200844172
Subject(s) - ab initio , condensed matter physics , band gap , electronic structure , density functional theory , semiconductor , electronic band structure , ab initio quantum chemistry methods , valence (chemistry) , plane wave , local density approximation , density of states , materials science , chemistry , crystallography , computational chemistry , physics , quantum mechanics , molecule , optoelectronics , organic chemistry
The structural and electronic properties of Fe 4 Si 4– x Ge x ( 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)