Exploring the structural, electronic, and magnetic properties of cation-ordered 3d−5d double-perovskite Bi2FeReO6 and Bi2FeIrO6 thin films from first principles

@article{Rout2019ExploringTS,
  title={Exploring the structural, electronic, and magnetic properties of cation-ordered 
3d−5d
 double-perovskite 
Bi2FeReO6
 and 
Bi2FeIrO6
 thin films from first principles},
  author={Paresh C. Rout and Varadharajan Srinivasan},
  journal={Physical Review B},
  year={2019},
  volume={100},
  pages={245136}
}
We report a first-principles study of Bi-based 3$d$-5$d$ ordered double perovskite oxides (A$_2$BB$^\prime$O$_6$) with a 3$d$ atom (Fe) at the B-site and 5$d$ atoms (Re,Ir) at the B$^\prime$-site while keeping highly polarizable ions (Bi$^{3+}$) at the A-site. We find that, under coherent heteroepitaxy, Bi$_2$FeReO$_6$} exhibits a strain-driven anti-ferromagnetic insulator to ferrimagnetic semi-metal transition, while Bi$_2$FeIrO$_6$ shows correlation driven ferromagnetic insulator to… Expand
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