论文标题
“双路”铁电和压电响应的迹象
"Double-path" ferroelectrics and the sign of the piezoelectric response
论文作者
论文摘要
在这项工作中,我们提出了一类铁电(我们表示“双路线”铁电器),其特征是两个竞争性的极化开关路径,极化的变化是不同的,实际上是相反的。根据给定条件下哪种路径有利,这会导致对上和下偏度状态的不同鉴定。由于压电响应的迹象取决于特定结构的向上或向下偏振状态的分配,这意味着材料在不同条件下可以表现出压电反应的不同符号。我们专注于HFO $ _2 $作为关键示例。我们的第一原理计算表明,HFO $ _2 $中有两个竞争路径,这是由于原子从初始结构到最终结构的不同位移而产生的,并且沿这两个路径的极化变化是相反的。这些结果为最近观察到的差异提供了自然的解释,这是在理论第一原理计算和实验观察中,HFO $ _2 $中的压电响应的迹象。此外,这允许预测如何通过条件变化和组成调整来偏爱一条路径。该材料家族还包括其他候选人,例如Cuinp $ _2 $ s $ _6 $和理论上建议的Lavo $ _3 $ -Srvo $ _3 $ SUPERTATTICE。我们最终注意到,双路线铁电源具有新型的机电特性,因为可以切换其压电反应的迹象。
In this work, we propose a class of ferroelectrics (which we denote "double-path" ferroelectrics), characterized by two competing polarization switching paths for which the change in polarization is different and in fact of opposite sign. Depending on which path is favorable under given conditions, this leads to different identification of up- and down-polarized states. Since the sign of piezoelectric response depends on the assignment of up- or down-polarized state for a specific structure, this means that the material can exhibit different signs of the piezoelectric response under different conditions. We focus on HfO$_2$ as a key example. Our first-principles calculations show that there are two competing paths in HfO$_2$, resulting from different displacements of the atoms from the initial to the final structures, and the change in polarization along these two paths is of opposite sign. These results provide a natural explanation for the recently observed discrepancy in the signs of piezoelectric responses in HfO$_2$ between theoretical first-principles calculations and experimental observation. Further, this allows predictions of how to favor one path over another by changes in conditions and compositional tuning. This family of materials also includes other candidates, such as CuInP$_2$S$_6$ and theoretically proposed LaVO$_3$-SrVO$_3$ superlattice. We finally note that double-path ferroelectrics possess novel electromechanical properties since the signs of their piezoelectric responses can be switched.