Optical spectra and thermal properties of double perovskite Ba2LuTaO6 material

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

“…, which is in good agreement with previously reported theoretical and experimental results related to 2D double perovskites. 40–44…”

“…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 ).…”

“…Initially there is a sharp increase and then a decrease with increasing energy (eV), etc., which is in good agreement with previously reported theoretical and experimental results related to 2D double perovskites. [40][41][42][43][44] The optical reectivity R(u) values in relation to the incident energy calculated via GGA and GGA (+U) shown Fig. 6(c and d) conrm the reective nature of these compounds.…”

Effect of Redox Additive in Aqueous Electrolyte for Electrochemical Energy Storage Applications of A and B Site Ordered LaCaCoCrO6 Double Perovskite

“…[14,15] Double perovskites possess multifunctional properties, such as ferroelectric photovoltaic properties, superconductivity, heavy-fermion behavior, spin/valence fluctuations, catalyst, and photocatalyst. [16][17][18][19][20] Several attempts have been made to substitute perovskites with divalent (Sr, Ca, Ba) or trivalent rare earth (La to Er) elements that occupy the AA 0 sites and heteroatom cations into the BB 0 sites to optimize the electronic structure of perovskite materials. [21,22] The transition metal (Ni, Cr, Mn, Fe, Co) at the BB 0 site plays an important role in fast reversible redox reactions.…”