Effect of A -site size difference on polar behavior in M BiScNbO 6 (M=Na, K, and Rb): Density functional calculations

Shigeyuki Takagi; Alaska Subedi; Valentino R. Cooper; David J. Singh

doi:10.1103/PhysRevB.82.134108

Effect of A -site size difference on polar behavior in M BiScNbO ₆ (M=Na, K, and Rb): Density functional calculations

Shigeyuki Takagi, Alaska Subedi, Valentino R. Cooper, David J. Singh

研究成果: Article › 査読

16 被引用数 (Scopus)

抄録

We investigate the effect of A -site size differences in the double perovskites BiScO₃-M NbO₃ (M=Na, K, and Rb) using first-principles calculations. We find that the polarization of these materials is 70-90 μC/cm² 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.

本文言語	English
論文番号	134108
ジャーナル	Physical Review B - Condensed Matter and Materials Physics
巻	82
号	13
DOI	https://doi.org/10.1103/PhysRevB.82.134108
出版ステータス	Published - 2010 10月 11
外部発表	はい

ASJC Scopus subject areas

電子材料、光学材料、および磁性材料
凝縮系物理学

文献へのアクセス

10.1103/PhysRevB.82.134108

他のファイルとリンク

引用スタイル

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