期刊
PHYSICAL REVIEW B
卷 82, 期 13, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.134108
关键词
-
资金
- Materials Sciences and Engineering Division, Office of Basic Energy Sciences, U.S. Department of Energy
- Office of Naval Research
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据