Polar behavior of double perovskite (Bi,Pb)ZnNbO6 and (Bi,Sr)ZnNbO6: Density functional calculations

Details Polar behavior of double perovskite (Bi,Pb)ZnNbO6 and (Bi,Sr)ZnNbO6: Density functional calculations Polar behavior of double perovskite (Bi,Pb)ZnNbO6 and (Bi,Sr)ZnNbO6: Density functional calculations

2010-01-13

arxiv.org/abs/1001.2227v1

Phys. Rev. B 81, 134106 (2010)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.81.134106

The polar behavior of double perovskite (Bi,Pb)ZnNbO$_6$ and (Bi,Sr)ZnNbO$_6$ was investigated using first principles density functional calculations within the local density approximation. These materials have both $A$-site size disorder and ions with sterochemical activity. We found a strong ferroelectric distortion in both materials. The polarization of the Pb material is $>$80 $\mu$C/cm$^2$ 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 polarization although the Nb off-centers by a smaller amount. Neither of these materials favors a tetragonal state, and therefore solid solutions with PbTiO$_3$ may show morphotoropic phase boundaries.

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