Polar behavior of double perovskite (Bi,Pb)ZnNbO6 and (Bi,Sr)ZnNbO6: Density functional calculations
- ORNL
The polar behavior of double perovskite (Bi,Pb)ZnNbO{sub 6} and (Bi,Sr)ZnNbO{sub 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 muCcm{sup 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{sub 3} may show morphotoropic phase boundaries.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 981427
- Journal Information:
- Physical Review B, Vol. 81, Issue 13; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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