Polar behavior of double perovskite (Bi,Pb)ZnNbO6 and (Bi,Sr)ZnNbO6: Density functional calculations
Abstract
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.
- Authors:
-
- ORNL
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 981427
- DOE Contract Number:
- DE-AC05-00OR22725
- Resource Type:
- Journal Article
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 81; Journal Issue: 13; Journal ID: ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BEHAVIOR; DENSITY; EFFECTIVE CHARGE; FUNCTIONALS; IONS; MATERIALS; PEROVSKITE; POLARIZATION; SOLID SOLUTIONS
Citation Formats
Takagi, Shigeyuki M, Subedi, Alaska P, Singh, David J, and Cooper, Valentino R. Polar behavior of double perovskite (Bi,Pb)ZnNbO6 and (Bi,Sr)ZnNbO6: Density functional calculations. United States: N. p., 2010.
Web. doi:10.1103/PhysRevB.81.134106.
Takagi, Shigeyuki M, Subedi, Alaska P, Singh, David J, & Cooper, Valentino R. Polar behavior of double perovskite (Bi,Pb)ZnNbO6 and (Bi,Sr)ZnNbO6: Density functional calculations. United States. https://doi.org/10.1103/PhysRevB.81.134106
Takagi, Shigeyuki M, Subedi, Alaska P, Singh, David J, and Cooper, Valentino R. 2010.
"Polar behavior of double perovskite (Bi,Pb)ZnNbO6 and (Bi,Sr)ZnNbO6: Density functional calculations". United States. https://doi.org/10.1103/PhysRevB.81.134106.
@article{osti_981427,
title = {Polar behavior of double perovskite (Bi,Pb)ZnNbO6 and (Bi,Sr)ZnNbO6: Density functional calculations},
author = {Takagi, Shigeyuki M and Subedi, Alaska P and Singh, David J and Cooper, Valentino R},
abstractNote = {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.},
doi = {10.1103/PhysRevB.81.134106},
url = {https://www.osti.gov/biblio/981427},
journal = {Physical Review B},
issn = {1098-0121},
number = 13,
volume = 81,
place = {United States},
year = {Fri Jan 01 00:00:00 EST 2010},
month = {Fri Jan 01 00:00:00 EST 2010}
}