Ab initio study of GdCo₅ magnetic and magneto-optical properties

Abstract

The full potential linearized augmented plane wave method (FLAPW) including the spin-orbit coupling has been used to study the structural, electronic and magnetic properties of GdCo5 compound. The calculations were performed within the local spin density approximation (LSDA) as well as Coulomb corrected LSDA + U approach. The study revealed that the LSDA + U method gave a better representation of the band structure, density of states and magnetic moments than LSDA. It was found that the spin magnetic moment of Co (2c) and Co (3g) atoms in the studied compound is smaller compared to the one in bulk Co. The optical and magneto-optical properties and the magneto-optical Kerr effect have also been investigated.

First Principle Study of the Structural, Electronic, Magnetic and Magneto-optical Properties of Double Perovskites Ca 2 TMIrO 6 (TM=Fe, Co) Compounds

“…where V uc is the unit-cell volume, f (ϵ nk ) is the Fermi function, ϵ nk and ϵ n ′ k are the Kohn-Sham energies at the point k for the band n and n ′ , respectively. hω nn ′ (k) = ϵ nk − ϵ n ′ k is the energy difference for the two bands n and n ′ , β nn ′ (k) is the dipolar optical matrix element, γ = 1/τ is the lifetime parameter, and τ is the relaxation time parameter [25]. The magneto-optical absorption is described by The imaginary part of the non-diagonal elements of the conductivity tensor.…”

Exploring the structural, electronic, magnetic, and magneto-optical properties of double perovskites Ca2TMIrO6 (TM = Fe, Co) through first principles study

“…where, Π 𝛼 𝑚 ′ 𝑚 and Π 𝛽 𝑚𝑚 ′ are the optical dipolar matrix elements, 𝑓 (𝐸 𝑚𝑘 ) is the Fermi function, 𝐸 𝑚 ′ 𝑘 and 𝐸 𝑚𝑘 are Kohn-Sham energies at the position 𝑘 for two bands 𝑚 ′ , 𝑚 respectively, so that ℏ𝜔 𝑚𝑚 ′ = 𝐸 𝑚𝑘 − 𝐸 𝑚 ′ 𝑘 , and 𝛾 is the lifetime parameter [26]. The magneto-optical absorption is described by the imaginary part of the non-diagonal elements of the conductivity tensor.…”

Giant magneto optical properties in the double perovskites Ba2BʹRuO6 (Bʹ = Er, Tm)

“…Additionally, the magnetic moment calculated with GGA+U is larger than GGA method because it is well known that U enhances the localization of d-states and reduces p-d hybridization, resulting in increased magnetic moments. The spin polarization P at Fermi level for both compounds (100% for GGA+U) is given by [26]: [14]. b Usman et al [22].…”

“…The dispersion of the optical conductivity tensor as a function of the incident electromagnetic radiation's frequency ω is given by [26,27]:…”

“…Around infrared region 0.15 eV, a small peak appears, for both compounds BB ′ RO, corresponding to an intra-band transition of d states and interband transitions of p with d and f, whereas the other peaks from 2 to 8.5 eV range are only due to the inter-band transition. The intra-band transition at higher energies was overlooked due to its small amplitude [26,34]. The off diagonal conductivity σ xy is plotted in figure 6.…”