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

DMREF/合作研究：通过大自旋轨道耦合增强 5d 过渡金属化合物的功能

• 批准号: 1233118
• 负责人: Janice Musfeldt
• 金额: $ 32万
• 依托单位: University of Tennessee Knoxville
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-09-01 至 2016-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1233118&HistoricalAwards=false
• 关键词: DMREF; Collaborative; Research; Enhanced; functionalities

****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.

****技术摘要**** 5D过渡金属化合物的物理和化学由强旋转轨道耦合而区别，这可能对材料特性产生巨大影响。该DMREF项目的重点是提高我们对包含5D元素的材料的科学理解，并利用其与众不同的特性来开发新的功能材料。该项目是基于材料发现范式建立的联合理论，计算和实验研究工作，其中将使用第一原理计算来扫描候选材料，从而确定有希望的有向综合和深入实验研究的候选者。理论与实验之间的比较将提供反馈，以重新集中理论和计算工作。我们在理解这些材料时寻求进步的变革加速，尤其是在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型磁晶的各向异性； （ii）与其他新型拓扑结构结构一起找到新的拓扑绝缘子和材料； （iii）证明异常的超导配对机制或拓扑超导性； （iv）开发具有巨型磁电，多种或磁化效应的材料。****非技术摘要****这个DMREF项目是针对我们对含有元素周期表5D块的过渡金离子的理解的变革性改进的。这些元素的区别是强烈的自旋轨道效应，该效应倾向于在细胞核周围绕着电子旋转时扭曲电子的自旋，并具有有用或异常的磁性，光学和电子特性。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通过候选材料进行扫描，从而确定有希望的定向合成和深入实验研究的候选人。直接的目标是提高我们对竞争互动的科学理解，这些互动引起了这类材料的功能行为。长期的目标包括在具有混合灯和重型过渡金属离子的晶体中实现大型磁结晶各向异性，找到新的拓扑绝缘子，证明了异常的超导配对机制或拓扑超导性，以及具有巨型磁性，多磁性的，多元素，多磁性，多磁性或磁磁性效应的材料。