论文标题
关于Batio $ _3 $的超企业的起源
On the origin of supertetragonality in BaTiO$_3$
论文作者
论文摘要
了解铁电性对于进一步刺激新材料设计和操纵的发展至关重要。在这里，我们在静水压力压力下对著名的著名铁电钡BATIO $ _ {3} $进行了深入的第一原则研究，显示了$ C/A $ C/A $比率为$ \ sim1.3 $的等质相位相变为高额 - $ C/A $比率。该相变的显微镜起源和驱动机制被确定为共价$π$键入的电子的急剧变化。这些发现为寻找新的超企业阶段提供了指导，并为新型多效材料提供了巨大的机会。并且可以在理解其他等异构相跃迁中概括。
Understanding ferroelectricity is of both fundamental and technological importance to further stimulate the development of new materials designs and manipulations. Here, we perform an in-depth first-principle study on the well-known ferroelectric barium titanate BaTiO$_{3}$ under a hydrostatic negative pressure, showing an isosymmetric phase transition to a supertetragonal phase with high $c/a$ ratio of $\sim1.3$. The microscopic origin and driving mechanisms of this phase transition are identified as a drastic change of the covalently $π$-bonded electrons. These findings provide guidance in the search for new supertetragonal phases, with great opportunities for novel multiferroic materials; and can be generalized in the understanding of other isosymmetric phase transitions.
