Multiferroic SrTiCV BiFeO3 Superlattice: A First-principles Study

摘要

We present the results of the first principles density functional theory based calculations for structural, electrical and magnetic properties of SrTiO3/ BiFeO3 (STO/BFO) multilayer using local spin density approximation (LSDA+U). Our calculations predict that the ground state structure comprises of tetragonal P4mm symmetry with G-type antiferromagnetic spin structure having in-plane lattice parameters, a = b = 3.8856 A. The electronic band structure and density of states show that the material has a band gap ~ 1.69 eV. Magnetic moment per Fe site was found to be ~ 4.09 uB. Spontaneous polarization, calculated using Berry phase method showed large polarization (~ 19.5 uC/cm2) in the out of plane direction. Ti and O ions were identified as the primary contributors toward polarization.