Electronic, Magnetic and Optical Properties of Double Perovskite Compounds: A First Principle Approach

Abstract

Double perovskite compounds (DPCs) have gained much more attention due to their versatile character in the fields of electronics and spintronics. Using density functional theory (DFT) we investigated the electronic, magnetic and optical properties of DPC La2BB′O6 where B = Cr, Sc and V and B′ = Co, Ni. The electronic band gaps suggest these compounds are half-metallic (HF) semiconductors in the spin-up channel and metallic in the spin-down channel. Magnetic properties suggest these are ferromagnetic in nature, so all DPCs are half-metallic ferromagnetic (HM-FM). Furthermore, the compound La2CrCoO6 shows outstanding electronic and optical properties, so it can be used in optoelectronic/spintronic devices.

The electronic, magnetic, and optical properties of double perovskite La2BB′O6 (B = Cr, V and B′ = Co, Ni and Sc)

“…1(a–j) and Table 1) reveal overlapped valence and conduction bands around the Fermi level in spin-up states with a metallic response, whereas in the spin-down channel there was no overlapping around the Fermi level and energy gaps of 0.94 eV, 1.14 eV, 1.63 eV, 1.22 eV and 3.53 eV were exhibited, confirming a non-metallic semiconducting response, validating half-metallic (HM) behavior in good agreement with previously reported work. 37–39…”

“…We performed structural, electronic, magnetic and optical property calculations for La 2 BB ′ O 6 (B = Cr, V and B ′ = Co, Ni and Sc) double perovskite compounds using GGA [32][33][34] and GGA (+U) 35,36 (hybrid term) techniques within the framework of density functional theory (DFT). 37,38 Full structural optimization was carried out by using the full-potential linearized augmented plane wave (FP-LAPW) method 39,40 as implemented in WIEN2K soware 41 (updated UNIX versions of the original Wien2K code are called Wien93, Wien95 and Wien97). The WIEN2K soware was used to calculate the lattice parameter, band structure, charge density and exchange-correlation potential (V Exc ).…”

“…In WIEN2K, the basis set APW+ local is used inside the atomic sphere for chemically important orbitals, while FP-LAPW is used for others, therefore it is based on the combination of both techniques. [39][40][41] The strong electron correlation systems, such as transition metal oxides, were described by the on-site electron correlation correction GGA (+U) method. 35,36 The main control of the convergence in co-relation with the basis size is by means of the parameter, RK max , the product of the largest plane wave vector (K max ), the smallest radius of the sphere (R) and the cutoff value of the angular momentum (L max ).…”

“…1(a-j) and Table 1) reveal overlapped valence and conduction bands around the Fermi level in spin-up states with a metallic response, whereas in the spin-down channel there was no overlapping around the Fermi level and energy gaps of 0.94 eV, 1.14 eV, 1.63 eV, 1.22 eV and 3.53 eV were exhibited, conrming a non-metallic semiconducting response, validating half-metallic (HM) behavior in good agreement with previously reported work. [37][38][39] Fig. 2(a-j) represent the GGA (+U) calculations for the La 2 -CrCoO 6 , La 2 CrNiO 6 , La 2 ScNiO 6 , La 2 VNiO 6 and La 2 VScO 6 compounds, showing that in the spin-down channel the energy gaps for these compounds were 1.66 eV, 1.21 eV, 3.85 eV, 2.00 eV and 3.56 eV, respectively.…”

Dielectric Properties of Three Perovskite Oxides Included in Three Types of Polymer Composites

“…Notably, La 2 CrCoO 6 displays exceptional electronic and optical properties, making it suitable for optoelectronic/spintronic devices. (10) 2 BWO 6 (A= Sr, Ba; B= Co, Ni, Zn) microwave dielectric ceramics were synthesized through conventional solid-state ceramic methods. X-ray diffraction (XRD) analysis confirmed a cubic perovskite structure for all compounds.…”