DMREF: Antiperovskite Interfaces for Materials Design

非技术描述：具有特定晶体排列原子的材料，被称为钙钛矿，在从电子和磁性器件到微机械致动器和传感器的应用中发挥着重要作用。一些最有趣的现象出现在这些材料和其他材料的界面上，在那里原子和结构方面结合在一起，形成了自己的新材料。这项研究的主要目标是发现一类新的基于反钙钛矿的界面材料。这些反钙钛矿交换了更常见的钙钛矿的原子位置，创造了不同于母体材料的独特、广泛的特性。这两种“反”结构之间的界面为材料设计创造了未开发的基本机会。这项研究将发现控制这些新材料系统的基本原理，发展原子尺度的设计原则，并创建和探索这些接口在电子，磁性和量子控制设备中的潜在应用。技术描述：复杂的钙钛矿材料是新发现的沃土，特别是由于其广泛的结构，电子，光学和磁性。钙钛矿之间的界面创建了不同对称性和有序状态之间的并置，并且已经很清楚，这些界面本身就是新材料，在界面附近具有固有的多个长度尺度扭曲，导致旋转，变形，电子和结构有序与本体截然不同。这项研究的主要目标是发现一类新的基于反钙钛矿的界面材料。反钙钛矿具有钙钛矿结构，但阳离子和阴离子位置互换，导致其具有不同于钙钛矿的独特、广泛的性质。这两种“反”结构之间的界面为材料设计创造了未开发的基本机会。将确定控制这些接口上新物理现象的基本原则，以及用于设计接口上多个顺序之间的耦合以产生新功能的原则。本研究旨在建立反钙钛矿异质界面的原子尺度设计原则，构建稳定界面结构数据库，开发具有重要科学意义和技术变革意义的结构、电子和磁性的反钙钛矿异质结构。该项目实现了理论、材料合成、结构、电子和磁性表征的综合努力。该研究将使用迭代方法，其中来自界面结构和电磁顺序的实验测量反馈用于改进理论参数和近似值。这种迭代方法将使人们对界面原子结构和不同材料之间的键合，以及它如何创造新的界面自旋顺序和电子构型有一个基本的理解。这些原子尺度的界面材料将导致新的可控电子和磁性现象，以及新的生长方法，将使其他结构和化学键差异大的材料系统的异质外延成为可能。预测理论和建模，以及从材料生长、结构、电子和输运表征中得到的理论反馈，将产生具有目前无法获得的独特性质的异质界面。

NON-TECHNICAL DESCRIPTION: Materials with a particular crystalline arrangement of atoms, known as perovskite, have played important roles in applications ranging from electronic and magnetic devices to micro-machined actuators and sensors. Some of the most interesting phenomena arise at interfaces between these and other materials, where the atomic and structural aspects combine to form new materials in their own right. The main goal of this research is the discovery of a new class of interface materials based on antiperovskites. These antiperovskites exchange the atomic positions of the more common perovskites, creating unique, wide-ranging properties different from the parent materials. Interfaces between these two 'anti'-structures create unexplored fundamental opportunities for materials design. This research will discover the fundamental principles controlling these new materials systems, develop atomic-scale design principles, and create and explore these interfaces for potential applications in electronic, magnetic, and quantum-controlled devices. TECHNICAL DESCRIPTION: Complex perovskite materials have been fertile ground for new discoveries, due particularly to their wide-ranging structural, electronic, optical, and magnetic properties. Interfaces between perovskites create juxtapositions between different symmetries and ordered states, and it has become clear that these interfaces are new materials in their own right, with inherently multiple length-scale distortions near the interface that lead to rotations, deformations, and electronic and structural orderings dramatically different from those in bulk. The main goal of this research is the discovery of a new class of interface materials based on antiperovskites. Antiperovskites have the perovskite structure, but cation and anion positions are interchanged, resulting in unique, wide-ranging properties different from perovskites. Interfaces between these two 'anti'-structures create unexplored fundamental opportunities for materials design. The fundamental principles controlling new physical phenomena at these interfaces will be determined, and the principles used to design couplings between multiple orders at interfaces to generate new functionalities. This research is aimed at developing atomic scale design principles for antiperovskite heterointerfaces, constructing databases of the stable interface structures, and developing antiperovskite heterostructures with scientifically important and technologically transformative structural, electronic, and magnetic properties. The project implements an integrated effort of theory, materials synthesis, structural, electronic, and magnetic characterization. The research will use an iterative approach, where feedback from experimental measurements of interfacial structure and electric and magnetic order is used to refine theoretical parameters and approximations. This iterative approach will develop a fundamental understanding of the interface atomic structure and bonding between disparate materials, and how it creates new interfacial spin order and electronic configurations. These atomic-scale interface materials will lead to new classes of controllable electronic and magnetic phenomena, and new growth approaches that will make possible heteroepitaxy of other materials systems with large disparity in structure and chemical bonding. The predictive theory and modeling, with feedback to theory from materials growth, and from structural, electronic, and transport characterization, will produce hetero-interfaces that have unique properties not presently available.