The influence of the M (3d) replacement on structural, electronic and magnetic properties of Nb-based double perovskite Ba2MNbO6 (M = Sc, Ti, V and Cr): From FP-LMTO studies AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.10.009

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Highlights • Novel Nb-based barium double perovskite Ba2MNbO6 (M = Sc, Ti, V and Cr). • Structural, electronic and magnetic properties of Ba2MNbO6 have been studied. • The influence of the M (3d)-replacement on the properties of Ba2MNbO6. • Full-potential linear muffin-tin orbital (FP-LMTO) employed in the calculations. • The band structures (DOSs) were calculated using the LSDA+U technique. Employing the self-consistent full-potential linear muffin-tin orbital (FP-LMTO) computational method, systematic studies have been performed on the influence of M (3d) replacement on structural, electronic and magnetic properties of novel Nb-based barium double perovskite Ba2MNbO6 (M (3d) = Sc, Ti, V and Cr). The crystal structure calculations show that the Ba2MNbO6 structures are in face-centered cubic with a space group (Fm-3m). The band structure calculations have been performed using the correlated local spin density approximation (LSDA+U). The results showed that Ba2TiNbO6 and Ba2VNbO6 are half-metallic ferromagnetic materials in ground states, having energy-gaps in the spin-down bands and finite densities of states in the spin-up bands. While an insulating and ferromagnetic behaviors were obtained in Ba2ScNbO6 and Ba2CrNbO6. It is found that the M3+ (3d- t 2 g n ) ions (0 ⩽ n ⩽ 3) have major influence, while the nonmagnetic Nb5+ (4d- t 2 g 0 ) ions have minor effect, on electronic conducting and magnetic moment in Ba2MNbO6. Graphical abstract The results of the total density of states (TDOS) and partial density of states (PDOS) for the Ba2TiNbO6 double perovskite, from LSDA+U calculations. Download : Download full-size image