Abstract
The electronic structure and magneto-optic properties of the Sr2GdReO6 double perovskite were investigated using the full-potential linearized augmented plane wave (FPLAPW) method. Exchange correlation effects are treated using the generalized gradient approximations GGA, GGA + U and GGA + U + SOC approachs. At ambient conditions, these calculation predict a half-metallic character for Sr2GdReO6 material. The electronic band structures and density of states demonstrate that Sr2GdReO6 is HM with a magnetic moment of 9 µB/fu and HM flip gap of 1.82 eV. The half metallicity is attributed by the double-exchange interaction mechanism via the Gd(4f)–O(2p)–Re(t2g) π-bounding. These new double perovskite may become ideal candidate material for future spintronic applications. The analysis charge densities show that bonding character as a mixture of covalent and ionic nature. The optical properties are analyzed and the origin of some peaks in the spectra is described. Besides, the dielectric function ε(ω), refractive index n (ω) and extinction coefficient K (ω) for radiation up to 14 eV have also been reported.
Highlights
Many works have been focused on the double-perovskite structure with different compositions and structures because of to their possible applications in numerous industrial and engineering domains [1,2,3,4,5]
The observation of high magneto-resistance in half-metallic for Sr-based double perovskite with fairly high transition temperature [14] of 410 K indicates the promise in double perovskite materials as candidates for high temperature half metallic magnets [15]
We have used the full-potential linearized augmented plane wave (FP-LAPW) and local orbitals method through a density functional theory approach [28, 29]
Summary
Many works have been focused on the double-perovskite structure with different compositions and structures because of to their possible applications in numerous industrial and engineering domains [1,2,3,4,5]. These compounds have many interesting properties such as tunnelling magnetoresistance [6], colossal magnetoresistance [7], ferromagnetism [8, 9], magneto-optic properties [10], metallicity [11], multiferroicity [12] and magnetodielectric properties [13]. Jeng and Guo [24] calculated magnetic and electronic
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