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.

该奖项根据 2009 年美国复苏和再投资法案（公法 111-5）提供资助。技术摘要该奖项支持涉及材料磁性的理论和计算研究及教育。 分子尺度的磁性对于未来技术的发展至关重要。 拟议研究的目标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，而且还应该改变从密度泛函理论方法等第一性原理模型中提取磁参数的方式。与响应特性类似，所提出的方法允许将磁参数表示为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二阶导数。 与分析微扰理论相结合，可以以简单的方式评估磁性参数，这将提供一种独特的工具，可用于快速可靠地探索新材料的磁性。 该方法将首先针对有限系统和局部原子高斯型轨道开发，并考虑单分子磁体和原子团簇。 拟议的研究活动将大大增强科学界从第一原理预测磁特性的能力。这项研究将有利于中央密歇根大学的先进材料研究计划，并提供可以与教育相结合的前沿研究的具体例子。本科和研究生水平的课程。 PI 将积极致力于让女性和少数族裔参与科学并鼓励他们从事科学事业。 从事该项目的学生将获得计算科学方面的宝贵技能。非技术摘要该奖项支持涉及材料磁性的理论和计算研究及教育。 分子尺度的磁性对于未来技术的发展至关重要。例子可以在分子自旋电子学中利用电子自旋自由度的设备中找到，或者在可以通过化学合成调节的单分子磁体的磁性中找到。设计具有所需磁性的新材料需要我们对产生微观磁性的基本物理和化学机制有深入的了解。 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方面发挥关键作用。 人们越来越需要开发具有预测能力的方法，可以提供磁性的定量描述，而本次拨款支持的研究将提供满足这些需求的方法。 这项研究还将有利于中央密歇根大学的先进材料研究计划，并提供可以与本科和研究生教育项目相结合的前沿研究的具体例子。 PI 将积极致力于让女性和少数族裔参与科学并鼓励他们从事科学事业。 从事该项目的学生将获得计算科学方面的宝贵技能。