Electronic structure and optical properties of α-Fe–Al alloyα-Fe–Al alloy from ab initio calculations

First principle calculations have been performed to obtain detailed electronic structure, optical functions and optical properties of BCC α-Fe–Al alloyα-Fe–Al alloy. Frequency dependent dielectric matrix was employed in the determination of imaginary part of the dielectric function from which the real part has been obtained through the use of Kramers–Kronig (KK) relations. The calculated optical constants of α-Fe–Al alloyα-Fe–Al alloy show an indirect band gap at 0.41 eV, while critical points are observed at 2.25, 2.94 and 5.93 eV. Other optical properties like optical conductivity, absorption coefficient and reflectivity were also determined.