Polar behavior of the double perovskites BiM ZnNbO6 ( M=Pb and Sr) from density-functional calculations

Shigeyuki Takagi, Alaska Subedi, David J. Singh, Valentino R. Cooper

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

The polar behavior of double perovskite BiPb ZnNbO6 and BiSr ZnNbO6 was investigated using first-principles density-functional calculations within the local-density approximation. These materials have both A -site size disorder and ions with stereochemical activity. We found a strong ferroelectric distortion in both materials. The polarization of the Pb material is >80 μC/ cm2 along the rhombohedral direction and the Sr-based material is only slightly inferior. The high polarization results mainly from a large off-centering of Bi and the large Born effective charge of Nb, which yields a large contribution to the polarization although the Nb off-centers by a smaller amount. Neither of these materials favors a tetragonal state, and therefore solid solutions with PbTiO3 may show morphotropic phase boundaries.

Original languageEnglish
Article number134106
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
Issue number13
DOIs
Publication statusPublished - 2010 Apr 14
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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