DMREF/Collaborative Research: Enhanced functionalities in 5d transition-metal compounds from large spin-orbit coupling

****技术摘要****5d 过渡金属化合物的物理和化学特点是强自旋轨道耦合，这会对材料性能产生巨大影响。该 DMREF 项目的重点是提高我们对含有 5d 元素的材料的科学理解，并利用其不寻常的特性来开发新的功能材料。该项目是一项基于材料发现范式的联合理论、计算和实验研究工作，其中第一性原理计算将用于扫描候选材料，识别有前途的候选材料，用于定向合成和深入实验研究。理论和实验之间的比较将提供反馈，以重新集中理论和计算工作。我们寻求对这些材料的理解取得变革性的加速，特别是关于引起功能行为的竞争相互作用之间的相互作用。我们的目标包括 (i) 在具有混合 3d 和 5d 过渡金属离子的晶体中实现大的磁晶各向异性； (ii) 寻找新的拓扑绝缘体和具有其他新颖拓扑能带结构的材料； (iii) 展示不寻常的超导配对机制或拓扑超导性； (iv) 开发具有巨磁电、多铁性或磁光效应的材料。****非技术摘要****该 DMREF 项目旨在彻底改进我们对含有元素周期表 5d 区过渡金属离子的材料的理解。这些元素的特点是具有强烈的自旋轨道效应，当电子围绕原子核轨道运行时，这种效应往往会扭曲电子的自旋，从而赋予这些材料有用或不寻常的磁、光和电子特性。该项目建立在材料发现范式的基础上，其中将使用第一原理计算方法扫描候选材料，识别有前途的候选材料，进行定向合成和深入实验研究。近期目标是提高我们对此类材料中产生功能行为的竞争相互作用的科学理解。长期目标包括在具有混合轻和重过渡金属离子的晶体中实现大的磁晶各向异性，寻找新的拓扑绝缘体，展示不寻常的超导配对机制或拓扑超导性，以及开发具有巨磁电、多铁性或磁光效应的材料。

****Technical Abstract****The physics and chemistry of 5d transition-metal compounds is distinguished by strong spin-orbit coupling, which can have a dramatic effect on materials properties. The focus of this DMREF project is to improve our scientific understanding of materials containing 5d elements and harness their unusual properties to develop new functional materials. The project is a joint theoretical, computational, and experimental research effort built upon a materials discovery paradigm in which first-principles calculations will be used to scan through candidate materials, identifying promising candidates for directed synthesis and in-depth experimental study. Comparisons between theory and experiment will provide feedback to refocus the theoretical and computational effort. We seek a transformative acceleration of progress in our understanding of these materials, especially regarding the interplay between competing interactions that give rise to functional behavior. Our goals include (i) achieving large magnetocrystalline anisotropy in crystals with mixed 3d and 5d transition-metal ions; (ii) finding new topological insulators and materials with other novel topological band structures; (iii) demonstrating unusual superconducting pairing mechanisms or topological superconductivity; and (iv) developing materials with giant magnetoelectric, multiferroic, or magneto-optic effects.****Non-Technical Abstract****This DMREF project is directed toward a transformative improvement in our understanding of materials containing transition-metal ions from the 5d block of the periodic table. These elements are distinguished by a strong spin-orbit effect that tends to twist the spin of the electrons as they orbit around the nucleus, endowing these materials with useful or unusual magnetic, optical, and electronic properties. The project is built upon a materials discovery paradigm in which first-principles computational methods will be used to scan through candidate materials, identifying promising candidates for directed synthesis and in-depth experimental study. The immediate goal is to improve our scientific understanding of the competing interactions that give rise to functional behavior in this class of materials. Longer-term goals include achieving large magneto-crystalline anisotropy in crystals with mixed light and heavy transition-metal ions, finding new topological insulators, demonstrating unusual superconducting pairing mechanisms or topological superconductivity, and developing materials with giant magnetoelectric, multiferroic, or magneto-optic effects.