Journal
PHYSICAL REVIEW B
Volume 82, Issue 13, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.134108
Keywords
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Funding
- Materials Sciences and Engineering Division, Office of Basic Energy Sciences, U.S. Department of Energy
- Office of Naval Research
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We investigate the effect of A-site size differences in the double perovskites BiScO3-MNbO3 (M= Na, K, and Rb) using first-principles calculations. We find that the polarization of these materials is 70-90 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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