Effect of A -site size difference on polar behavior in M BiScNbO 6 (M=Na, K, and Rb): Density functional calculations

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

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

Abstract

We investigate the effect of A -site size differences in the double perovskites BiScO3-M NbO3 (M=Na, K, and Rb) using first-principles calculations. We find that the polarization of these materials is 70-90 μC/cm2 along the rhombohedral direction. The main contribution to the high polarization comes from large off-centerings of Bi ions, which are strongly enhanced by the suppression of octahedral tilts as the M -ion size increases. A high Born effective charge of Nb also contributes to the polarization and this contribution is also enhanced by increasing the M -ion size.

Original languageEnglish
Article number134108
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume82
Issue number13
DOIs
Publication statusPublished - 2010 Oct 11
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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