Structural and electronic properties of Fe(AlxGa1–x)3 system

FeGa3 is a well known intermetallic semiconductor with a band gap, which is induced by d-p hybridization. In this work, we present the results of experimental and theoretical studies on the effect of Al substitution in FeGa3, obtained by X-ray diffraction (XRD) study, temperature dependent resistivity measurement, room temperature Mossbauer measurement, and density functional theory based electronic structure calculations. It is observed that up to x = 0.178 in Fe(AlxGa1–x)3, which is the maximum range studied in this work, Al substitution reduces the lattice parameters a and c, preserving the parent tetragonal P42/mnm crystal structure of FeGa3. Rietveld refinement of the XRD data shows that Al atoms replace Ga atoms located at the 8j sites in FeGa3. A comparison of the trends of the lattice parameters and energy band gap obtained from the calculations and experimental measurements also confirms that Al atoms primarily replace the Ga atoms in the 8j site. The band gap of Fe(AlxGa1–x)3 for x = 0.178 is re...