Effect of $$A$$-site size difference on polar behavior in MBiScNbO6, (M=Na, K and Rb): Density functional calculations
Journal Article
·
· Physical Review B
- ORNL
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.
- 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:
- 992544
- Journal Information:
- Physical Review B, Vol. 82, Issue 13; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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