Abstract
The structural, electronic and magnetic properties of electron doped Sr2-xAxMnVO6 (A = Sn, Bi) for x = 0.5, 1.0, 1.5, 2.0 were investigated using density functional theory (DFT) within generalized gradient approximation (GGA). Rocksalt and layered type orderings of B(Bʹ) cationic sites in Sn/Bi doped Sr2MnVO6 (SMVO) double perovskites were considered and it was found that the most stable ordering is a rocksalt type ordering in both Sn and Bi doped systems for all x concentrations. A structural phase transition from tetragonal to monoclinic and triclinic structures was observed for different doped compounds. Calculations demonstrated a half metal–insulator transition for Sr2-xAxMnVO6 with x < 2.0 and x > 0.5 upon Sn and Bi doping, respectively. Like the parent compound, ferromagnetic coupling between Mn and V was found to be the ground state for all doping concentrations of Sn and Bi. The magnetic moment of SMVO enhanced significantly due to doping. Calculated distortion parameters and bond angles indicated that the end members of each series, Sn2MnVO6 and Bi2MnVO6, undergo a significant octahedral tilting and distortion, which may result in a large value of electric polarization and hence, may be suggested as potential multiferroic materials.
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