Magnetic Parameters from First-principles

技术总结该奖项支持旨在开发和评估用于评估受限和延伸结构中的磁性参数的计算方法的研究。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根本不同的方法来实现，从基于密度泛函理论的第一原理计算中提取磁性参数。所提出的方法允许人们用参考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参数，类似于分子响应性质。与解析微扰理论相结合，磁性参数将被直接评估，提供了一种独特的工具，将被用来以高效和可靠的方式探索新材料的磁性。这种方法最初将用于有限系统和局域原子高斯型轨道，后来扩展到晶体系统，并用于表征过渡金属络合物和Heusler合金的磁参数。该奖项还支持一项教育和推广计划，该计划将涉及(I)在中央密歇根大学新的先进材料科学计划中培训一名博士生，以及(Ii)Pi参加K-12学生的一系列物理演示。该协会将继续在本科生和研究生阶段开展研究与教育相结合的活动，同时促进妇女和少数群体参与科学。非技术总结在分子水平上了解磁性具有基础和技术重要性。将分子磁性用于实际应用的例子很多，如自旋电子器件、磁记忆合金和单分子磁体。该奖项支持的研究旨在开发和评估用于评估小规模和扩展块体结构中的磁性参数的计算方法。预期的结果是更好地理解材料中的磁性现象，这将通过实施和利用一种根本不同的方式从无参数、无偏倚和可靠的计算中提取磁性参数来实现。对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设备的设计和优化至关重要。该奖项还支持一项教育和推广计划，该计划将涉及(I)在中央密歇根大学新的先进材料科学计划中培训一名博士生，以及(Ii)Pi参与为K-12学生进行的一系列物理演示。该协会将继续在本科生和研究生一级开展研究与教育相结合的活动，同时促进妇女和少数群体参与科学。

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.