论文标题
将广泛的副钙钛矿转换为铁电。
Convert widespread paraelectric perovskite to ferroelectrics
论文作者
论文摘要
虽然自然提供了大量的钙钛矿材料，但只有少数具有较大的铁电性和可能的多种表现性。大多数钙钛矿材料具有非极性catio $ _3 $（CTO）结构，从而限制了其应用程序的范围。基于有效的汉密尔顿模型以及第一原理计算，我们提出了一种一般的薄膜设计方法，以稳定功能性Bifeo $ _3 $（BFO）型结构，这是一种常见的亚稳态结构，在广泛的catio $ _3 $ _3 $ -Type Perovskite氧化物中。发现CTO型钙钛矿中的抗纤维电离和BFO型钙钛矿中的铁电性对机械和电边界条件有明显的依赖，这两者都涉及氧气八人体旋转和倾斜。上述差异可用于稳定许多CTO型钙钛矿材料中高度极性BFO型结构。
While nature provides a plethora of perovskite materials, only a few exhibits large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the non-polar CaTiO$_3$(CTO)structure, limiting the scope of their applications. Based on effective Hamiltonian model as well as first-principles calculations, we propose a general thin-film design method to stabilize the functional BiFeO$_3$(BFO)-type structure, which is a common metastable structure in widespread CaTiO$_3$-type perovskite oxides. It is found that the improper antiferroelectricity in CTO-type perovskite and ferroelectricity in BFO-type perovskite have distinct dependences on mechanical and electric boundary conditions, both of which involve oxygen octahedral rotation and tilt. The above difference can be used to stabilize the highly polar BFO-type structure in many CTO-type perovskite materials.
