Abstract
TDOS and PDOSs [Mn (3d), Os (5d) and O (2p)] for Ba2MnOsO6 from (a) DFT-LSDA and (b) DFT-LSDA+U (U=4.0eV for Mn (3d) and U=1.0eV for Os (5d)). [Display omitted]
•Mn-based double perovskites Ba2MnB′O6 (B′=W, Re and Os) are cubic.•Ba2MnB′O6 stabilize in Mn2+ (3d5; t2g3↑eg2↑; S=5/2)–B′6+ (5dn; t2gn↑eg0↑; S=n/2).•DFT-LSDA computational approaches have been employed in this study.•Strong effect of correlation energy U on 3d–5d using (LSDA+U) is probed.•HM-FiM Ba2MnReO6 and Ba2MnOsO6 are suitable for spintronics technology.
The structural, electronic and magnetic properties of the Mn-based series of double perovskites Ba2MnB′O6 (B′=W, Re and Os) have been studied by using the correlated local spin density approximation in the framework of density functional theory (DFT-LSDA). Also, the role of the on-site Coulomb energy U on electronic and magnetic structures has been probed via the DFT-(LSDA+U) approach. Ba2MnB′O6 oxides crystallize in face-centered cubic (FCC; space group Fm-3m). The influence of B′ ions in Ba2MnB′O6 is to supply spin-polarized (0, 1 and 2) electrons per formula unit since B′ are in 6+ valence-state W6+ (5d0), Re6+ (5d1) and Os6+ (5d2), respectively. For B′=W, semiconducting antiferromagnetic ground state is stabilized, whereas, half-metallic ferrimagnetic ground states are achieved for B′=Re and Os in LSDA+U.