Magnetic Parameters from First-principles

技术概述：该奖项支持旨在开发和评估限制和扩展结构中磁性参数评估的计算方法的研究。预期的结果是提高对材料中磁性现象的理解，这将通过实施和利用一种完全不同的方法来实现，从基于密度泛函理论的第一性原理计算中提取磁性参数。所提出的方法允许人们用参考状态的总电子能量相对于探测磁化密度的局部或全局旋转的参数的导数来表示磁性参数，类似于分子响应特性。结合解析微扰理论，磁性参数将被直接评估，提供一种独特的工具，将用于探索新材料的磁性以一种有效和可靠的方式。这种方法最初将用于有限系统和局部原子高斯型轨道，后来扩展到晶体系统，并用于表征过渡金属配合物和Heusler合金的磁性参数。该奖项还支持一项教育和推广计划，该计划将包括(i)在中密歇根大学新开设的先进材料科学项目中培训一名博士生，以及（ii） PI参与K-12学生的一系列物理演示。PI将继续开展将研究与本科和研究生教育结合起来的活动，同时促进妇女和少数民族参与科学。在分子水平上理解磁性具有基础和技术上的重要性。分子磁性在实际应用中的应用有很多，如自旋电子学器件、磁记忆合金和单分子磁体。该奖项支持旨在开发和评估小型和扩展体结构中磁性参数评估的计算方法的研究。预期的结果是提高对材料中磁性现象的理解，这将通过实施和利用一种完全不同的方法从无参数、无偏和可靠的计算中提取磁性参数来实现。这种导致微观磁性的基本物理和化学机制的阐明对于新材料和新设备的设计和优化是必不可少的。该奖项还支持一项教育和推广计划，该计划将包括(i)在中密歇根大学新开设的先进材料科学项目中培训一名博士生，以及（ii） PI参与K-12学生的一系列物理演示。PI将继续开展将研究与本科和研究生教育结合起来的活动，同时促进妇女和少数民族参与科学。

TECHNICAL SUMMARYThis award support research aimed at the development and assessment of computational methods for the evaluation of magnetic parameters in confined and extended structures. The expected outcome is an improved understanding of magnetic phenomena in materials, which will be achieved by implementing and utilizing a fundamentally different way to extract magnetic parameters from first-principles computations based on density functional theory. The proposed methodology allows one to express magnetic parameters in terms of derivatives of the total electronic energy of a reference state with respect to a parameter that probes local or global rotations of the magnetization density, analogous to molecular response properties. In combination with analytic perturbation theory, magnetic parameters will be straightforwardly evaluated, providing a unique tool that will be used to explore the magnetic properties of new materials in an efficient and reliable way. This methodology will initially be developed for finite systems and local atomic Gaussian-type orbitals, and later extended to crystal systems and used to characterize the magnetic parameters of transition-metal complexes and Heusler alloys. This award also supports an educational and outreach program which will involve (i) the training of one Ph.D. student in the new Science of Advanced Materials program at Central Michigan University and (ii) PI's participation in a series of physics demonstrations for K-12 students. The PI will continue his activities on the integration of research with education at the undergraduate and graduate levels while promoting the involvement of women and minorities in science.NON-TECHNICAL SUMMARYUnderstanding magnetism at the molecular level is of both fundamental and technological importance. Many examples can be found that make use of molecular magnetism for practical applications, such as spintronics devices, magnetic memory alloys, and single-molecule magnets. This award support research aimed at the development and assessment of computational methods for the evaluation of magnetic parameters in small-scale as well as extended bulk structures. The expected outcome is an improved understanding of magnetic phenomena in materials, which will be achieved by implementing and utilizing a fundamentally different way to extract magnetic parameters from parameter-free, unbiased, and reliable computations. Such elucidation of the fundamental physical and chemical mechanisms that lead to microscopic magnetism is essential for the design and optimization of new materials and devices.This award also supports an educational and outreach program which will involve (i) the training of one Ph.D. student in the new Science of Advanced Materials program at Central Michigan University and (ii) PI's participation in a series of physics demonstrations for K-12 students. The PI will continue his activities on the integration of research with education at the undergraduate and graduate levels while promoting the involvement of women and minorities in science.