Effect of $A$-site size difference on polar behavior in $M$BiScNbO$_6$,($M$$=$Na, K and Rb): Density functional calculations

Details Effect of $A$-site size difference on polar behavior in $M$BiScNbO$_6$,($M$$=$Na, K and Rb): Density functional calculations Effect of $A$-site size difference on polar behavior in $M$BiScNbO$_6$,($M$$=$Na, K and Rb): Density functional calculations

2010-08-16

arxiv.org/abs/1008.2782v1

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.

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