Cooperative behavior of Zn cations in Bi-based perovskites: A comparison of (Bi,Sr)_2ZnNbO_6 and (Bi,Sr)_2MgNbO_6

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

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Cooperative behavior of Zn cations in Bi-based perovskites: A comparison of (Bi,Sr)_2ZnNbO_6 and (Bi,Sr)_2MgNbO_6

机译：锌阳离子在Bi基钙钛矿中的协同行为：（Bi，Sr）_2ZnNbO_6与（Bi，Sr）_2MgNbO_6的比较

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We investigated the polar behavior of the double perovskite (Bi,Sr)_2ZnNbO_6 using first-principles density-functional theory calculations. We find that the magnitude (75 μC/cm~2) and direction (along [111]) of the polarization are comparable to our previous results for the A-site size difference (Bi,Sr)_2ZnNbO_6 and (Bi,Sr)_2ZnNbO_6 systems. However, comparisons with the (Bi,Sr)_2ZnNbO_6 compound indicate that the presence of Zn modestly enhances the off-centering of the Sr and Nb cations as well as the Born effective charges of both Bi and Nb. Analogous to the corresponding Pb-based perovskites, Pb(Mg~(1/3)Nb_(2/3)O_3 and Pb(Zn_(1/3)Nb_(2/3))O_3, we demonstrate that the differences in the experimentally observed critical temperatures are related to the differences in polarization between the two materials. A local dipole analysis indicates that the most significant contribution arises from the enhanced cooperative couplings with the larger Zn displacements.

机译：我们使用第一性原理密度泛函理论计算研究了双钙钛矿（Bi，Sr）_2ZnNbO_6的极性行为。我们发现极化的幅度（75μC/ cm〜2）和方向（沿[111]）与我们先前的A位置尺寸差（Bi，Sr）_2ZnNbO_6和（Bi，Sr）_2ZnNbO_6的结果相当。系统。但是，与（Bi，Sr）_2ZnNbO_6化合物的比较表明，Zn的存在适度增强了Sr和Nb阳离子的偏心以及Bi和Nb的Born有效电荷。类似于相应的基于Pb的钙钛矿Pb（Mg〜（1/3）Nb_（2/3）O_3和Pb（Zn_（1/3）Nb_（2/3））O_3，我们证明了实验观察到的临界温度与两种材料之间的极化差异有关，局部偶极分析表明，最大的贡献来自于锌位移较大时增强的协同耦合。

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《Physical review》 |2011年第11期|p.115130.1-115130.5|共5页
作者
Shigeyuki Takagi; Valentino R. Cooper; David J. Singh;
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Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6114, USA,Department of Physics, University of Tennessee, Knoxville, Tennessee 37996, USA;

Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6114, USA;

Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6114, USA;

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other inorganic compounds;

机译：其他无机化合物;

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Cooperative behavior of Zn cations in Bi-based perovskites: A comparison of (Bi,Sr)_2ZnNbO_6 and (Bi,Sr)_2MgNbO_6

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