tuning between ground states and instabilities in layered perovskite-related materials

具有宏观和可切换极化的铁电体和反铁电体(具有极性、铁电态的能量比非极性基态略高)对于广泛的应用是重要的。它们的极性或反极性行为的起源既包括电子因素，也包括几何因素，可以用适当的和不适当的机制来描述。几类与层状钙钛矿相关的材料有可能通过适当或不适当的(特别是杂化不适当的)机制来采用极性结构，我们的项目探索了在这些机制之间进行切换以设计新的铁电材料。已知的几种杂化非正铁电体的能谱比相关的正铁电体要浅得多，因此我们将研究这些杂化非正铁电体中极性和反极基态之间的调谐，以设计新的反铁电体。该项目涉及到层状钙钛矿相关材料的合成及其结构表征，通过一系列技术(包括X射线、中子和电子衍射以及使用Rietveld精细化)。将进行物理性质测量，以了解这些系统中的结构-组成-性质关系。实验工作将得到计算研究的补充，以进一步深入了解稳定基态的机制之间的平衡。

Ferroelectrics, with macroscopic and switchable polarisation, and antiferroelectrics (with polar, ferroelectric state a little higher in energy than the non-polar ground state) are important for a wide range of applications. The origins of their polar or anti-polar behaviour include both electronic and geometric factors and can be described by both proper and improper mechanisms. Several families of layered perovskite-related materials have the potential to adopt polar structures by either proper or improper (specifically hybrid-improper) mechanisms and our project explores switching between these mechanisms to design new ferroelectric materials. The energy landscape for several known hybrid-improper ferroelectrics is more shallow than for related proper ferroelectrics and so we will investigate tuning between polar and anti-polar ground states in these hybrid-improper systems to design new antiferroelectrics.The project involves synthesis of layered perovskite-related materials and their structural characterisation by a range of techniques (including X-ray, neutron and electron diffraction and using Rietveld refinement). Physical property measurements will be carried out to understand structure - composition - property relationships in these systems. Experimental work will be complemented by computational studies to gain further insight into the balance between mechanisms that stabilise the ground states.