Electronic, transport and topological properties of frustrated magnets

非技术总结该奖项支持关于理解量子材料和与受挫磁性相关的现象的理论研究，受挫磁性指的是具有相互竞争的倾向的磁性材料，它们具有不同的和相互排斥的磁序，从而导致不同的宏观磁性行为。由于磁场受挫带来的额外复杂性使得对这类材料的理论和计算研究相当具有挑战性，许多有趣的问题仍然没有得到解答。然而，出于同样的原因，磁化受阻材料具有新颖的物理特性，这既具有基本的技术价值，也具有潜在的技术价值。该项目旨在通过理论物理和计算材料科学方法的共同努力，在对这类材料的微观物理的概念理解方面取得新的进展。理论和计算研究将与研究相同材料的实验小组密切合作。该奖项还支持PI旨在培养本科生和研究生的教育活动，以及计算材料科学的博士后研究助理。这一培训预计将为学生和博士后提供一个极好的机会，获得先进的电子结构方法、最先进的材料建模技术和高性能计算方面的知识，这些知识对于他们未来在学术界或工业中的就业至关重要。技术总结该奖项支持关于理解量子材料和与受挫磁性相关的现象的理论研究。磁场受挫是天空微子和量子自旋液体概念的核心，通常也会触发有希望的拓扑性质：Weyl点和Dirac点，拓扑霍尔效应，量子化反常霍尔效应，可控磁光，等等。该项目利用理论物理和计算材料科学的方法，集中研究受挫磁体的电子、输运和拓扑性质。该项目的目标是获得微观的、面向材料的洞察几类具有受阻磁性的新型量子材料，为相关材料的设计、发现和应用提供一个概念框架。将使用分析建模和第一原理(密度泛函理论及更多)和第二原理(例如利用第一原理导出的哈密顿量的蒙特卡罗模拟)计算。本研究将从材料方向和物理效应方向两个方面对受挫磁体进行研究。因此，该项目有可能改变我们对电子结构、电子拓扑、化学、结晶学和复杂磁性图案之间相互作用的理解，最终目标是为合成材料提供一个理论框架，这些材料可以通过这些材料所蕴含的新兴现象塑造未来的技术和量子信息科学，适用于自旋电子学、无耗散电子学和量子计算。该奖项还支持PI的教育活动，旨在培养本科生和研究生，以及计算材料科学的博士后研究助理。这项培训预计将为学生和博士后提供一个极好的机会，获得先进的电子结构方法、最先进的材料建模技术和高性能计算方面的知识，这些知识对他们未来在学术界或工业中的就业至关重要。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

NONTECHNICAL SUMMARYThis award supports theoretical research on understanding quantum materials and phenomena related to frustrated magnetism, which refers to magnetic materials that have competing tendencies to assume different and mutually exclusive magnetic orders that lead to different macroscopic magnetic behavior. Additional complexity due to magnetic frustration makes theoretical and computational study of such materials rather challenging, and many interesting questions remain unanswered. Yet, for the same reason magnetically frustrated materials feature novel physical properties, which are of both fundamental and potential technological interest. This project is aimed at achieving new advances in conceptual understanding of the microscopic physics of such materials through a combined effort of theoretical physics and computational materials science approaches. The theoretical and computational research will proceed in close collaboration with experimental groups studying the same materials.This award also supports the PI's educational activities aimed at training undergraduate and graduate students, and a postdoctoral research associate in computational materials science. This training is expected to offer the students and postdoc an excellent opportunity to acquire knowledge in advanced electronic structure methods, state-of-the-art materials modeling techniques, and high-performance computing, which are essential for their future employment in academia or industry. TECHNICAL SUMMARYThis award supports theoretical research on understanding quantum materials and phenomena related to frustrated magnetism. Magnetic frustration lies at the core of the notion of skyrmions and quantum spin liquids, and more often than not also triggers promising topological properties: Weyl and Dirac points, topological Hall effect, quantized anomalous Hall effect, controllable magneto-optics, and others. This project concentrates on electronic, transport and topological properties of frustrated magnets, using methods of theoretical physics and computational materials science.The goal of this project is to gain microscopic, materials-oriented insight into several novel classes of quantum materials with frustrated magnetism, providing a conceptual framework for design, discovery and application of relevant materials. Analytical modeling and both first principles (density functional theory and beyond) and second-principles (such as Monte-Carlo simulations utilizing first-principles-derived Hamiltonians) calculations will be employed. The research will approach the field of frustrated magnetism from both materials direction and physical effects direction. As such, the project has a potential to transform our understanding of the interplay between electronic structure, electronic topology, chemistry, crystallography and complex magnetic patterns, with an ultimate goal of providing a theoretical framework for synthesizing materials that can shape future technology and quantum information science through the emergent phenomena these materials harbor, applicable for spintronics, dissipationless electronics and quantum computing. This award also supports the PI's educational activities aimed at training undergraduate and graduate students, and a postdoctoral research associate in computational materials science. This training is expected to offer the students and postdoc an excellent opportunity to acquire knowledge in advanced electronic structure methods, state-of-the-art materials modeling techniques, and high-performance computing, which are essential for their future employment in academia or industry.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.