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

Oak Ridge National Laboratory
University of Tennessee

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Article number	134108
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	82
Issue number	13
DOIs	https://doi.org/10.1103/PhysRevB.82.134108
Publication status	Published - 11 Oct 2010
Externally published	Yes

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10.1103/PhysRevB.82.134108

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

abstract = "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.",

author = "Shigeyuki Takagi and Alaska Subedi and Cooper, \{Valentino R.\} and Singh, \{David J.\}",

year = "2010",

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T2 - Density functional calculations

AU - Takagi, Shigeyuki

AU - Subedi, Alaska

AU - Cooper, Valentino R.

AU - Singh, David J.

PY - 2010/10/11

Y1 - 2010/10/11

N2 - 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.

AB - 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.

U2 - 10.1103/PhysRevB.82.134108

DO - 10.1103/PhysRevB.82.134108

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JO - Physical Review B - Condensed Matter and Materials Physics

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IS - 13

M1 - 134108

ER -

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

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