First-principles investigations of electronic structure and magnetic properties of superlattice between BaMnO3 and cubic perovskite compound

• The BaMnO3/(BaSrCa)Ti superlattice is found to be half-metallic ferromagnetic material.
• There is no interface states at the Fermi level EF in the BaMnO3/(BaSrCa)Ti superlattice.
• The isovalent cations substation on the A sites less influence the interfacial Mn atoms.
• The interfacial Mn atom plays the key role in determining the electronic and magnetic properties.

The electronic structure and magnetic properties of the BaMnO3/(Ba1/3Sr1/3Ca1/3)TiO3 ((BSC)T) and BaMnO3/Ba(Ti1/3Zr1/3Hf1/3)O3 (B(TZH)) superlattices are investigated by the density function theory in this report. The results show that the BaMnO3/(BSC)T exhibits half-metallic properties with a gap width of 0.639 eV, while the BaMnO3/B(TZH) shows metallic property. For the BaMnO3/B(TZH) superlattice, there is no interface states at the Fermi level EF. This should heavily suppress the spin flipping and tunneling caused by interface states located at the Fermi level EF of a BaMnO3/B(TZH) interface, allowing the transport of the BaMnO3/B(TZH) superlattice to be improved.