Effect of $A$-site size difference on polar behavior in $M$BiScNbO$_6$,($M$$=$Na, K and Rb): Density functional calculations

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 contr...

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Published in	arXiv.org
Main Authors	Takagi, S, Subedi, A, Cooper, V R, Singh, D J
Format	Paper
Language	English
Published	Ithaca Cornell University Library, arXiv.org 16.08.2010
Subjects	First principles Mathematical analysis Niobium oxides Perovskites Polarization Sodium
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Abstract	We investigate the effect of $A$-site size differences in the double perovskites BiScO$_3$-$M$NbO$_3$ ($M$$=$Na, K and Rb) using first-principles calculations. We find that the polarization of these materials is 70$\sim$90 $\mu$C/cm$^2$ along the rhombohedral direction. The main contribution to the high polarization comes from large off-centerings of Bi ions, which are strongly enhanced by the suppression of octahedral tilts as the $M$ ion size increases. A high Born effective charge of Nb also contributes to the polarization and this contribution is also enhanced by increasing the $M$ ion size.
AbstractList	We investigate the effect of $A$-site size differences in the double perovskites BiScO$_3$-$M$NbO$_3$ ($M$$=$Na, K and Rb) using first-principles calculations. We find that the polarization of these materials is 70$\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.
Author	Subedi, A Cooper, V R Singh, D J Takagi, S
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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
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Abstract	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.
AbstractList	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.
Author	Subedi, A Cooper, V R Singh, D J Takagi, S
Author_xml	– sequence: 1 givenname: S surname: Takagi fullname: Takagi, S – sequence: 2 givenname: A surname: Subedi fullname: Subedi, A – sequence: 3 givenname: V surname: Cooper middlename: R fullname: Cooper, V R – sequence: 4 givenname: D surname: Singh middlename: J fullname: Singh, D J
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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
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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

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