Exploring the structural , electronic and magnetic properties of cation ordered 3d-5d double perovskite Bi$_2$FeReO$_6$ and Bi$_2$FeIrO$_6$ thin-films from first-principles

Abstract: 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 ferrimagnetic half-metal transition with calculated magnetic moments of 5 $\mu_B$/f.u. and 3 $\mu_B$/f.u., respectively. These properties along with the low band gaps in the insulating phases make the compounds appealing for spintronics applications. Furthermore, in Bi$_2$FeIrO$_6$, the conduction and valence states are localized on different transition metal sublattices implying more efficient electron-hole separation upon photoexcitation, a desirable feature for photovoltaic applications.