Structural, electronic, magnetic and optical properties of polycrystalline FeAlB and Fe2AlB2: A first-principles study

A systematic study of structural, electronic, magneticand optical properties of FeAlB and Fe2AlB2 have been done using the first-principles approach. The equilibrium structural parameters of Fe2AlB2 have been obtained by using PBE-GGA functionalare in good agreement with experimental data. As a result of the electronic propertiesof these materials, the electronic band structure and density of states in both without spin effect and spin effect show the metallic nature. FeAlB and Fe2AlB2 are found to be ferromagnetic with the total magnetic moment of 2.86µB and 2.09µB, respectively. Analysis of optical properties shows that high static dielectric constant value of FeAlB and Fe2AlB2 are 76.49 and 127.36 and have high reflectivity in IR-region. These materialshave frequency-selective properties.