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

• Published in: Physica. B, Condensed matter Condensed matter, 2010-11, Vol.405 (21), p.4578-4581
• Main Authors: Adebambo, P.O., Bamgbose, K.M., Olowofela, J.A., Oguntuase, J.A., Adebayo, G.A.
• Format: Article
• Language: English
• Subjects: Ab initio; Binary alloys; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Electronic structure; Exact sciences and technology; LDA; Optical constants: refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity; Optical properties; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Optical properties of bulk materials and thin films; Physics; Transition metals and alloys
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2010.08.043

First principle calculations have been performed to obtain detailed electronic structure, optical functions and optical properties of BCC α -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 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.