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.

技术摘要奖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，以及它们对外部探针的响应以及对纳米结构运输特性的影响。这项研究基于第一个原理电子结构理论。 PI将研究以下特性和现象：具有竞争磁相互作用的合金的磁相图；依赖温度的纵向压电效应；金属和合金中的动态磁敏感性和自旋 - 透明效应；温度依赖性的磁晶偏射型，用于在永久磁铁中应用的合金中；由于旋转轨道耦合在金属界面处引起的自旋流散射。该项目的目的是通过促进永久磁铁的新型无稀土材料，用于交换偏见应用的抗铁磁铁的新型材料，以推动磁性的基本理论，用于交换偏见应用以及通过磁性材料进行更有效的磁性设备进行磁性磁性工具和启发性的磁性磁性工具。研究将涉及研究生，他们将接受现代电子结构，磁性和运输理论的教育，并获得在复杂的电子结构代码的使用和开发方面的经验。没有技术摘要支持计算和理论研究和理论研究和教育，旨在更好地了解物理机制，从而在磁性材料中更好地理解物理机制，从而影响了磁性材料，从而影响了这些材料，并影响了这些材料，并且在这些材料中相互作用。这些材料是电子自旋，它是与电子的内在磁性相关的本质上量子力学特性，它起着重要作用。PI将解决与预测磁性材料基本特性相关的一系列问题。更好地理解这些特性，有助于设计更高效，更便宜的永久磁铁，以及用于信息系统的电子设备技术和新兴的未来电子设备技术，这些技术不仅利用现有设备的电子电荷，还可以利用电子电荷，还可以利用电子旋转。这项研究将扩大我们仅从成分原子身份开始的材料特性的能力。这有助于更广泛的愿景，即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属性的材料。该研究涉及开发新的计算工具，以研究依赖温度依赖的磁性特性的研究，该工具将与更广泛的计算材料研究社区共享。该项目将使用复杂的计算工具为高级材料理论和建模技术的研究生提供教育经验。