Universal collaborative couplings between oxygen-octahedral rotations and antiferroelectric distortions in perovskites
Universal collaborative couplings between oxygen-octahedral rotations and antiferroelectric distortions in perovskites
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DOI：
10.1103/physrevb.88.014104
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发表时间：
2013-07-11
影响因子：
3.7
通讯作者：
Iniguez, Jorge
中科院分区：
文献类型：
--
作者：
Bellaiche, L.;Iniguez, Jorge
我们确定了两种基本的原子间耦合，它们控制着具有ABO₃钙钛矿结构的氧化物中O - 6八面体旋转（通常称为反铁畸变或AFD模式）与A位阳离子的反铁电（AFE）位移模式之间的协同（而非竞争）相互作用。直接的解析推导使我们能够重现并解释先前在几种钙钛矿化合物的不同相中发现的各种长程反铁电有序的起源，这些化合物都具有简单甚至复杂的长程反铁畸变模式。我们的分析还预测了有待观察的反铁畸变和反铁电有序的独特原始组合。
We identify two elemental interatomic couplings that control the collaborative (as opposed to competing) interaction between the O-6 octahedral rotations (usually called antiferrodistortive or AFD modes) and the antiferroelectric (AFE) displacement patterns of the A-site cations in oxides with the ABO(3) perovskite structure. Straightforward analytical derivations allow us to reproduce and explain the origin of various long-range AFE orders that have been previously found in different phases of several perovskite compounds, all possessing simple or even complex long-range AFD patterns. Our analysis also leads to the prediction of original peculiar combinations of AFD and AFE orders that are awaiting to be observed.