Magnetic Parameters from First-principles

第一原理的磁参数

• 批准号: 1206920
• 负责人: Juan Peralta
• 金额: $ 18.79万
• 依托单位: Central Michigan University
• 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=1206920&HistoricalAwards=false
• 关键词: Magnetic; Parameters; First; principles

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.

技术摘要该奖项支持旨在开发和评估用于评估受限和扩展结构中的磁参数的计算方法的研究。 预期的结果是加深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从基于密度泛函理论的第一性原理计算中提取磁性参数来实现。所提出的方法允许人们以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达磁参数，类似于分子响应特性。结合解析微扰理论，可以直接评估磁性参数，从而提供一种独特的工具，用于以高效可靠的方式探索新材料的磁性。该方法最初将针对有限系统和局部原子高斯型轨道开发，随后扩展到晶体系统并用于表征过渡金属配合物和霍斯勒合金的磁性参数。 该奖项还支持一项教育和推广计划，其中包括（i）培训一名博士。中央密歇根大学新的先进材料科学项目的学生，以及 (ii) PI 参与一系列针对 K-12 学生的物理演示。 PI 将继续致力于将本科生和研究生水平的研究与教育相结合，同时促进女性和少数族裔参与科学。非技术性摘要在分子水平上理解磁性具有基础性和技术性的重要性。可以找到许多利用分子磁性进行实际应用的例子，例如自旋电子器件、磁记忆合金和单分子磁体。 该奖项支持旨在开发和评估用于评估小规模以及扩展块体结构中的磁参数的计算方法的研究。 预期的结果是加深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从无参数、无偏且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，其中包括（i）培训一名博士。中央密歇根大学新的先进材料科学项目的学生，以及 (ii) PI 参与一系列针对 K-12 学生的物理演示。首席研究员将继续致力于将本科生和研究生阶段的研究与教育相结合，同时促进女性和少数族裔参与科学。