Ab-initio investigations of the structural, electronic, magnetic and optical properties of Ca1-xEuxLiF3 fluoroperovskite

Abstract

The electronic, magnetic, and optical properties of nonstoichiometric Fluoroperovskite Ca1-xEuxLiF3 alloys, where x = 0, 0.25, 0.50, 0.75, 1.0, are investigated through the Density Functional Theory (DFT) by the full potential linearized augmented plane wave (FP-LAPW) method using mBJ and GGA approximations. Doping CaLiF3 alloy with rare earth Eu+2 generates the nonstoichiometric Ca1-xEuxLiF3 alloys and changes its original behavior from insulator to different properties of materials as we used the GGA and mBJ approximations. The total magnetic moment tends to increase by increasing Eu concentration with maximum local magnetic contributions on the Eu sites. The energy band gaps Eg for all concentrations are calculated. The mBJ approximation succeeded to enhance the value of Eg due to doping CaLiF3 by Eu+2 in Ca sites. The optical dielectric functions as well as their static values for all the above compounds are also investigated. Moreover, the absorption coefficient, reflectivity and refraction indices are calculated. All the optical calculations are found to agree well with the band structure calculations.