First-principles study of symmetry lowering and polarization in BaTiO3/SrTiO3 superlattices with in-plane expansion

Karen Johnston, Xiangyang Huang, Jeffrey B. Neaton, Karin M. Rabe

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Abstract

The crystal structure and local spontaneous polarization of sBaTiO3dm/ sSrTiO3dn superlattices are calculated
using first-principles density-functional theory. The in-plane lattice constant is constrained to be 1% larger than
the SrTiO3 sSTd substrate to take into account the in-plane expansion observed in recent experiments. The
symmetry is lowered to monoclinic space group Cm allowing for polarization along the f110g and f001g
directions. The polarization component in the f110g direction is found to develop only in the SrTiO3 layers and
falls to zero in the BaTiO3 sBTd layers, whereas the polarization in the f001g direction is approximately
uniform throughout the superlattice. These findings are consistent with recent experimental data and firstprinciples
results for epitaxially strained BT and ST.
Original languageEnglish
Article number100103(R)
Number of pages4
JournalPhysical Review B: Condensed Matter and Materials Physics
Volume71
Issue number10
DOIs
Publication statusPublished - 31 Mar 2005

Keywords

  • first-principles study
  • symmetry lowering
  • polarization
  • BaTiO3∕SrTiO3
  • in-plane expansion
  • superlattices

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