Magnetic Properties from First-Principles

第一原理的磁性

• 批准号: 0906617
• 负责人: Juan Peralta
• 金额: $ 17.8万
• 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: 2009
• 资助国家: 美国
• 起止时间: 2009-09-01 至 2013-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0906617&HistoricalAwards=false
• 关键词: Magnetic; Properties; First; Principles

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).TECHNICAL SUMMARYThis award supports theoretical and computational research and education involving the magnetic properties of materials. Magnetism at the molecular scale is of fundamental importance in the development of future technologies. The goal of the proposed research will be to develop first-principles computational methods to predict magnetic properties of large molecules, with a focus on magnetic exchange couplings and magnetic anisotropy energy. This work should not only enhance our understanding of magnetic phenomena, but also transform the way that magnetic parameters are extracted from first-principles models such as density functional theory approaches.The proposed method allows, in analogy to response properties, to express magnetic parameters as a second derivative of the total electronic energy of a reference state with respect to a parameter that probes local or global rotations of the magnetization density. In combination with analytic perturbation theory, magnetic parameters can be evaluated in straightforward fashion, which will provide a unique tool that can be employed to explore the magnetic properties of new materials in a fast and reliable way. The methodology will first be developed for finite systems and local atomic Gaussian-type orbitals with single-molecule magnets and atomic clusters in mind. The research activities proposed will greatly enhance the capabilities of the scientific community to predict magnetic properties from first-principles.This research will benefit the Advanced Materials Research initiative at Central Michigan University, and provide concrete examples of forefront research that can be integrated with the educational programs at the undergraduate and graduate levels. The PI will actively work to involve women and minorities in science and encourage them to pursue a scientific career. Students working on this project will gain valuable skills in computational science.NONTECHNICAL SUMMARYThis award supports theoretical and computational research and education involving the magnetic properties of materials. Magnetism at the molecular scale is of fundamental importance in the development of future technologies. Examples can be found in devices that exploit the spin degree of freedom of the electron in molecular spintronics, or in the magnetic properties of single-molecule magnets that can be tuned through chemical synthesis. Designing new materials with desired magnetic properties will require that we have a firm understanding of the basic physical and chemical mechanisms that lead to microscopic magnetism. As one approach to improving our understanding of these mechanisms, computer simulations can play a key role in predicting new phenomena and maximizing the information obtained from experiment. There is an increasing need of developing methodology with predictive capabilities that can provide a quantitative description of magnetic properties, and the research supported under this grant will provide methods to meet these needs. This research will also benefit the Advanced Materials Research initiative at Central Michigan University, and provide concrete examples of forefront research that can be integrated with the educational programs at the undergraduate and graduate levels. The PI will actively work to involve women and minorities in science and encourage them to pursue a scientific career. Students working on this project will gain valuable skills in computational science.

该奖项是根据2009年的《美国回收与再投资法》（公法111-5）资助的。技术摘要这一奖项支持涉及材料磁性的理论和计算研究和教育。 分子尺度上的磁性在未来技术的发展中至关重要。 拟议的研究的目的是开发第一原理计算方法来预测大分子的磁性，重点是磁交换耦合和磁各向异性能量。这项工作不仅应该增强我们对磁现象的理解，而且还应改变从第一原理模型（例如密度功能理论方法）中提取磁参数的方式。所提出的方法允许类似于响应特性，将磁参数作为参考状态的总体电子能量的第二个衍生物，该参考态与本地或全局旋转的参数降低了元素旋转的态度。 结合分析性扰动理论，可以直接评估磁参数，该参数将提供一种独特的工具，可以用来以快速可靠的方式探索新材料的磁性。 该方法将首先针对有限的系统和局部原子高斯型轨道，并考虑到单分子磁铁和原子簇。 提出的研究活动将大大提高科学界预测第一原理的磁性特性的能力。这项研究将使中央密歇根大学的先进材料研究计划受益，并提供可以与本科生和研究生水平的教育计划集成的前沿研究的具体实例。 PI将积极努力使妇女和少数民族参与科学，并鼓励她们从事科学职业。 从事该项目的学生将获得计算科学方面的宝贵技能。本科摘要这一奖项支持涉及材料磁性的理论和计算研究和教育。 分子尺度上的磁性在未来技术的发展中至关重要。可以在利用分子旋转中电子自由度的自旋度的设备中找到示例，或者可以通过化学合成来调整的单分子磁体的磁性特性。设计具有所需磁性的新材料将需要我们对导致显微镜磁性的基本物理和化学机制有牢固的了解。 作为提高我们对这些机制的理解的一种方法，计算机模拟可以在预测新现象和最大化从实验中获得的信息发挥关键作用。 越来越需要使用预测能力来开发方法，这些能力可以提供磁性的定量描述，而在该赠款中支持的研究将提供满足这些需求的方法。 这项研究还将受益于密歇根大学中央大学的先进材料研究计划，并提供前列研究的具体例子，这些研究可以与本科和研究生级别的教育计划融合在一起。 PI将积极努力使妇女和少数民族参与科学，并鼓励她们从事科学职业。 从事该项目的学生将获得计算科学的宝贵技能。