In pseudo-tetragonal strontium bismuth tantalate,SrBi2Ta2O9 (SBT), with two formula units per unit cell, bismuth oxide{(Bi2O2)2+} layers alternate with double strontium tantalate perovskite layers{(SrTa2O7)2−}.A unit cell of SBT is truncated to form a sub-cell or film, of compositionSrBi2Ta2O11,which is 1.4 nm thick and comprised of a bottom(BiO2)1+ layer, acentral (SrTa2O7)2− layerand a top (BiO2)1+ layer. Using spin-polarized first-principles calculations, it is found that thisSrBi2Ta2O11 film is multi-ferroic, magnetoelectric, i.e. it simultaneously exhibits ferroelectricand ferromagnetic characteristics. When Ta ions are collectively displaced in theab plane and in the [110] direction, the calculated double potential energy well, with a depth of−3.1 eV/unit cell at a Ta off-centre displacement of 0.032 nm, reflects the ferroelectric character. Thecalculated spin-polarized electronic structure reveals that ferromagnetism stems, not fromthe d electrons of the Ta ions, but predominantly from the unpaired p electrons ofthe O ions. The O ions in the Sr–O layer have the largest magnetic moment of1.32 μB. Specifically,the ferromagnetic character is mediated by the unoccupied states of the Sr 5p band above the Fermilevel, EF.These states provide a mechanism for the double exchange or hopping of highly localizedO 2p (majority) spins between adjacent O ions located on both sides of the Sr ion.
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