First-Principles Studies of Magnetic Interactions and Excitations

磁相互作用和激励的第一性原理研究

• 批准号: 1308751
• 负责人: Kirill Belashchenko
• 金额: $ 24万
• 依托单位: University of Nebraska-Lincoln
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-01 至 2017-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1308751&HistoricalAwards=false
• 关键词: First; Principles; Studies; Magnetic; Interactions

TECHNICAL SUMMARYThis award supports computational and theoretical research and education aimed at developing a better understanding of the magnetic interactions and excitations in magnetic materials, as well as their response to external probes and effects on transport properties of nanostructures. This research is based on firsts-principles electronic structure theory. The PI will study the following properties and phenomena: magnetic phase diagrams of alloys with competing magnetic interactions; the temperature-dependent longitudinal piezomagnetic effect; dynamic magnetic susceptibility and spin-fluctuation effects in metals and alloys; the temperature-dependent magnetocrystalline anisotropy in alloys for applications in permanent magnets; and spin-flip scattering due to spin-orbit coupling at metallic interfaces.The project is aimed to advance the fundamental theory of magnetism through facilitating the design of new rare-earth-free materials for permanent magnets, antiferromagnets for exchange bias applications and more efficient magnetoelectronic devices, and through the development of new computational tools for the studies of magnetic interactions and excitations in magnetic materials. Research will involve graduate students, who will be educated in modern electronic structure, magnetism and transport theory and gain experience in the use and development of sophisticated electronic-structure codes.NON-TECHNICAL SUMMARYThis award supports computational and theoretical research and education aimed at developing a better understanding of the physical mechanisms by which the microscopic magnetic moments interact in magnetic materials, which determine the observable properties and affect the response of these materials to external probes. These are materials in which the electron spin, which is an intrinsically quantum-mechanical property related to the intrinsic magnetism of the electron, plays an important role.The PI will address a range of problems relevant for predicting the fundamental properties of magnetic materials. A better understanding of these properties contributes to the design of more efficient and inexpensive permanent magnets, as well as to electronic device technology for information systems and emerging future electronic device technologies that exploit not only the electron charge as existing devices do now, but also the electron spin. This research will expand our ability to predict the properties of materials starting only from the identities of the constituent atoms. This contributes to the broader vision of being able to design materials with desired properties through computer simulations based on fundamental principles of quantum mechanics.The research involves developing new computational tools for the studies of temperature dependent magnetic properties, which will be shared with the broader computational materials research community. This project will provide educational experiences for graduate students in advanced materials theory and modeling techniques using sophisticated computational tools.

技术总结该奖项支持计算和理论研究和教育，旨在更好地了解磁性材料中的磁相互作用和激发，以及它们对外部探测器的响应和对纳米结构传输特性的影响。本研究以第一性原理电子结构理论为基础。PI将研究以下性质和现象：具有竞争磁相互作用的合金的磁相图；依赖温度的纵向压磁效应；金属和合金中的动态磁化率和自旋涨落效应；永磁体用合金中随温度变化的磁晶各向异性；以及金属界面上自旋轨道耦合引起的自旋反转散射。该项目旨在通过促进用于永磁体的新型无稀土材料、用于交换偏置应用的反铁磁体和更高效的磁电子器件的设计，以及通过开发用于研究磁性材料中的磁相互作用和激发的新的计算工具，来促进磁学的基本理论。研究将涉及研究生，他们将接受现代电子结构、磁学和输运理论的教育，并在使用和开发复杂的电子结构代码方面获得经验。非技术总结该奖项支持旨在更好地了解磁性材料中微观磁矩相互作用的物理机制的计算和理论研究和教育，这些机制决定了可观察到的性质，并影响这些材料对外部探测器的响应。在这些材料中，电子自旋扮演着重要的角色。电子自旋是一种与电子的内在磁性有关的内在量子力学性质。电子自旋将解决一系列与预测磁性材料基本性质相关的问题。更好地了解这些特性有助于设计更有效和更便宜的永磁体，以及信息系统的电子设备技术和新兴的未来电子设备技术，这些技术不仅像现有设备那样利用电子电荷，而且还利用电子自旋。这项研究将扩大我们预测材料性质的能力，只从组成原子的身份开始。这有助于通过基于量子力学基本原理的计算机模拟来设计具有所需性质的材料的更广泛的愿景。这项研究涉及开发新的计算工具来研究随温度变化的磁性，这将与更广泛的计算材料研究社区共享。该项目将为研究生提供使用复杂计算工具的先进材料理论和建模技术方面的教育经验。