Physics – Condensed Matter – Materials Science
Scientific paper
2010-08-16
Phys. Rev. B 82, 134108 (2010)
Physics
Condensed Matter
Materials Science
Scientific paper
10.1103/PhysRevB.82.134108
We investigate the effect of $A$-site size differences in the double perovskites BiScO$_3$-$M$NbO$_3$ ($M$$=$Na, K and Rb) using first-principles calculations. We find that the polarization of these materials is 70$\sim$90 $\mu$C/cm$^2$ 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.
Cooper Valentino R.
Singh David J.
Subedi Alaska
Takagi Shunsuke
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