Collaborative Research: DMREF: High-Throughput Mapping of Functional Dielectric/Metallic Heterostructures

非技术性：在这个DMREF项目中，正在使用理论和实验方法的协同结合来研究三大类人工结构氧化物材料的丰富物理学。这些人工结构化材料通过堆叠两种或更多种不同化合物的原子薄层而获得，在选择成分、层厚度、堆叠顺序和选择基底方面提供了巨大的灵活性，这可以强烈地影响它们的结构和性能。该项目开发和应用的方法将计算数据驱动的搜索和建模方法与复杂的第一原理分析和最先进的实验合成和选定材料的表征相结合，允许设计和发现具有特定功能特性的新型材料，这些功能特性增强和/或不同于天然存在的化合物，从而有可能实现变革性技术。技术支持：在这个DMREF项目中，金属-介电钙钛矿氧化物超晶格的丰富物理学正在通过综合的理论-实验研究进行探索。主要目的是映射跨越巨大配置空间的三个选定的超晶格（SrMO 3的超晶格，其中M=V、Cr、Mn、Fe、Co、Mo或Ru与SrTiO 3、PbTiO 3或LaMO 3组合）的结构和性质。具体来说，研究人员正在高通量第一原理基础设施的最新进展的基础上，开发和演示一种引导采样的高通量第一原理方法，该方法使用物理激励模型来解释和插值第一原理结果。此外，他们的方法将近似量（在高通量计算中计算）与通过高精度计算方法和最先进的实验合成和表征获得的量进行比较。这种方法使他们能够识别具有所需功能的单个系统，特别是与金属-绝缘体转变相关的系统。在绝缘材料中，感兴趣的性质是那些与极化有关的性质，包括压电响应和介电常数以及带隙和带边的大小和位置。对于金属材料，这些层状系统的热电性能特别有前途。深入的理论和实验研究正在验证理论生成的结构-性质图，揭示任何新的物理现象，并为潜在的技术应用指明方向。除了本项目中正在研究的系统之外，为本研究开发的引导采样高通量方法也可以应用于其他材料设计挑战。在这个项目中，理论和实验的紧密结合为参与者提供了一个独特的机会，包括研究生，本科生和高中生，在参与尖端材料开发的同时发展广泛的技能。

NON-TECHNICAL: In this DMREF project, the rich physics of three large families of artificially structured oxide materials are being studied using a synergistic combination of theoretical and experimental methods. These artificially structured materials, obtained by stacking atomically-thin layers of two or more different compounds, offer enormous flexibility in the choice of constituents, layer thickness, stacking sequence and choice of substrate, which can strongly influence their structure and properties. The approach being developed and applied in this project, integrating computational data-driven search and modeling methods with sophisticated first-principles analysis and state-of-the-art experimental synthesis and characterization of selected materials, allows the design and discovery of novel materials with specified functional properties enhanced and/or distinct from those possible in naturally occurring compounds, thus having the potential to enable transformative technologies. TECHNICAL: In this DMREF project, the rich physics of metallic-dielectric perovskite oxide superlattices are being explored through an integrated theoretical-experimental investigation. The principal objective is to map the structure and properties of three selected broad families of superlattices (superlattices of SrMO3 where M=V, Cr, Mn, Fe, Co, Mo or Ru combined with SrTiO3, PbTiO3 or LaMO3) spanning an enormous configuration space. Specifically, the researchers are building on recent advances in high-throughput first-principles infrastructure to develop and demonstrate a guided-sampling high-throughput first-principles approach that uses physically-motivated models to interpret and interpolate first-principles results. Furthermore, their approach compares approximate quantities (that are computed in high-throughput calculations) to those obtained through both high-accuracy computational methods and state-of-the-art experimental synthesis and characterization. This approach is enabling them to identify individual systems with desired functionalities, particularly those related to metal-insulator transitions. In insulating materials the properties of interest are those related to polarization, including piezoresponse and dielectric constant and the size and position of band gaps and band edges. For metallic materials, the thermoelectric properties of these layered systems are especially promising. Intensive theoretical and experimental investigation is validating the theoretically generated structure-property maps, revealing any novel physical phenomena, and pointing the way to potential technological applications. Beyond the systems being studied in this project, the guided-sampling high-throughput approach being developed for this investigation can be applied to other materials design challenges as well. The tight integration of theory and experiment in this project provides a unique opportunity for participants, including graduate, undergraduate and high school students, to develop a broad skill set while participating in cutting edge materials development.