Electronic, transport and topological properties of frustrated magnets

该奖项支持理解量子材料和与失磁相关的现象的理论研究，失磁指的是具有竞争倾向的磁性材料，它们具有不同的和互斥的磁顺序，从而导致不同的宏观磁性行为。由于磁挫折带来的额外复杂性使得这种材料的理论和计算研究相当具有挑战性，许多有趣的问题仍未得到解答。然而，出于同样的原因，磁性受挫材料具有新颖的物理特性，这既是基础的，也是潜在的技术兴趣。该项目旨在通过理论物理学和计算材料科学方法的联合努力，在对此类材料微观物理学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组密切合作进行。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。此次培训将为学生和博士后提供一个学习先进电子结构方法、最先进材料建模技术和高性能计算的良好机会，这些知识对他们未来在学术界或工业界的就业至关重要。该奖项支持理解量子材料和与受挫磁相关的现象的理论研究。磁挫折感是skyrmions和量子自旋液体概念的核心，通常也会引发有前途的拓扑特性：Weyl和Dirac点、拓扑霍尔效应、量子化反常霍尔效应、可控磁光学等。本项目采用理论物理和计算材料科学的方法，研究受挫磁体的电子、输运和拓扑特性。该项目的目标是获得微观的、以材料为导向的对几种新型磁性受挫量子材料的洞察，为相关材料的设计、发现和应用提供一个概念框架。分析建模和第一原理（密度泛函理论和超越）和第二原理（如蒙特卡罗模拟利用第一原理衍生的哈密顿量）计算将被采用。本研究将从材料方向和物理效应方向两方面探讨受挫磁领域。因此，该项目有可能改变我们对电子结构，电子拓扑，化学，晶体学和复杂磁性模式之间相互作用的理解，最终目标是为合成材料提供理论框架，这些材料可以通过这些材料所包含的新兴现象来塑造未来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。此次培训将为学生和博士后提供一个学习先进电子结构方法、最先进材料建模技术和高性能计算的良好机会，这些知识对他们未来在学术界或工业界的就业至关重要。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值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.