Forecasting electronic-band structure and magnetism in complex double perovskite Ba2CdReO6

Half metallicity and optical properties of Ba2B′ReO6 (B′ = Cd, Er): a DFT insight

“…Our DFT+U calculations confirm ferromagnetic character of Ba 2 CdReO 6 which is found to be mainly dependent on U parameter as discussed in previous studies [37]. The calculated moment of Re ion in FM ordering of Ba 2 CdReO 6 is M Re = 0.5 μ B , slightly underestimating the previously reported value of M Re = 0.64μ B (U = 0.37 Ry) [37], which could be attributed to the modestly different value of U imposed in our studies that reproduces this lower moment. The Cd site in Ba 2 CdReO 6 show minimal moments as one can imagine it having zero unpaired valence electrons.…”

Physical, optoelectronic and thermoelectric characteristics of double perovskite (Sr2ScBiO6) for green energy technology using ab initio computations

“…Our findings are in good agreement with the published experimental value as well as the theoretical value in ref. 23–32 and 49–51. Due to the presence of heavy element Bi, the SOC effect was included to accurately describe the band structures.…”

“…Moreover, the physical attributes of the material were the major advantages that allowed it to be widely utilised as an electrode material in spintronics applications. 21 In other studies, Hanif et al and Sc 3+ on the B locations. In addition, the tolerance factor of the Sr 2 ScBiO 6 was estimated to be 0.93.…”

“…The results also highlighted the potential of both compounds as base materials in thermoelectric and optoelectronic applications. 19,20 Apart from that, Khandy et al 21 analysed the physical characteristics of Ba 2 CdReO 6 . The study found that the compound displayed a minimal stability energy curve in the ferromagnetic (FM) setup, while the half-metallic feature was observed in the band structure.…”

Study of mechanical, optical, and thermoelectric characteristics of Ba2XMoO6 (X = Zn, Cd) double perovskite for energy harvesting

“…Furthermore, due to its physical features, the material demonstrated potential in spintronics and electrode material utilisations. 21 Hanif et al investigated Sr 2 XNbO 6 (X = La, Lu) and recorded that the Sr 2 LuNbO 6 and Sr 2 LaNbO 6 show the direct band gaps at 3.7 and 4.02 eV, respectively. Thereofore, the Sr 2 XNbO 6 (X = La, Lu) alloys possess great potential in thermoelectric (TE) and optoelectronics.…”