First-Principles Studies of Magnetic Interactions and Excitations

该奖项支持计算和理论研究和教育，旨在更好地理解磁性材料中的磁相互作用和激励，以及它们对外部探针的响应和对纳米结构输运性质的影响。本研究基于第一性原理电子结构理论。PI将研究以下性质和现象：具有竞争性磁相互作用的合金的磁相图；温度相关的纵向压磁效应；金属和合金的动态磁化率和自旋涨落效应永磁体用合金磁晶各向异性的温度依赖性研究金属界面上自旋轨道耦合引起的自旋翻转散射。该项目旨在通过促进永磁体的新型无稀土材料的设计，交换偏置应用的反铁磁体和更高效的磁电子器件，以及通过开发用于研究磁性材料中的磁相互作用和激励的新计算工具，来推进磁学的基本理论。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，并获得使用和开发复杂电子结构代码的经验。该奖项支持旨在更好地理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，这些机制决定了这些材料的可观察性质并影响了这些材料对外部探针的响应。在这些材料中，电子自旋（本质上是一种量子力学性质，与电子的内在磁性有关）起着重要作用。PI将解决一系列与预测磁性材料基本性质相关的问题。更好地理解这些特性有助于设计更高效、更廉价的永磁体，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，还利用电子自旋。这项研究将扩大我们仅从组成原子的身份开始预测材料性质的能力。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能的材料。这项研究涉及开发新的计算工具，用于研究温度相关的磁性，这将与更广泛的计算材料研究界共享。该项目将为研究生提供先进材料理论和使用复杂计算工具建模技术的教育经验。

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.