Journal
PHYSICAL REVIEW B
Volume 79, Issue 10, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.100102
Keywords
density functional theory; dielectric polarisation; doping; electric domain walls; ferroelectric materials; potassium compounds; strontium compounds; superlattices
Funding
- ONR [N00014-05-1-0054]
- The College of William and Mary, Williamsburg, Virginia
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Recent work suggested that head-to-head and tail-to-tail domain walls could be induced to form in ferroelectric superlattices by introducing compensating delta doping layers via chemical substitution in specified atomic planes [Phys. Rev. B 73, 020103(R) (2006)]. Here we investigate a variation in this approach in which superlattices are formed of alternately stacked groups of II-IV and I-V perovskite layers, and the polar discontinuity at the II-IV/I-V interface effectively provides the delta-doping layer. Using first-principles calculations on SrTiO(3)/KNbO(3) as a model system, we show that this strategy allows for the growth of a superlattice with stable polarized regions and large polarization discontinuities at the internal interfaces. We also generalize a Wannier-based definition of layer polarizations in perovskite superlattices [Phys. Rev. Lett. 97, 107602 (2006)] to the case in which some (e.g., KO or NbO(2)) layers are non-neutral and apply this method to quantify the local variations in polarization in the proposed SrTiO(3)/KNbO(3) superlattice system.
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