First-principles studies of relativistic spin interactions and torques

该奖项支持计算和理论研究和教育，旨在更好地理解相对论磁效应在磁性材料和纳米结构特性中表现出来的机制。理解这些机制的能力对于信息技术的进一步进步和持续创新至关重要。该项目的重点是与新兴电子器件技术相关的基础物理学，这些技术利用电子自旋作为电荷的补充或替代。这项研究的一部分将涉及对有希望用于此类设备的特定磁性材料的性质的调查。该项目还将研究不同材料之间的界面所产生的影响，这些影响使当前和未来的设备能够运行。总的来说，它将推进通过基于量子力学基本原理的计算机模拟设计具有所需特性的材料和纳米级器件的更广泛目标。该项目将通过推进磁学基础理论，促进新型磁电子器件的设计，并通过开发新的计算工具，这将提供给更广泛的计算材料研究社区。该研究将涉及研究生，他们将接受现代电子结构，磁学和输运理论的教育，并将获得最先进的电子结构和输运代码的使用和开发经验。技术总结该奖项支持旨在更好地理解磁性材料和纳米结构中的相对论磁相互作用的计算和理论研究和教育，及其对输运性质的影响。这项研究是基于密度泛函电子结构理论，并包括发展的计算工具的描述相对论性磁相互作用和自旋扭矩的基础上线性响应和非平衡绿色函数技术。该项目将侧重于阐明金属反铁磁体中磁晶各向异性的机制、当前感兴趣的磁性材料的电子结构，如磁掺杂拓扑绝缘体和半金属铁磁体，以及非中心对称金属和铁磁体/重金属双层中的自旋轨道扭矩。该研究的核心特征是对无序和温度依赖的自旋涨落进行现实的、特定材料的处理。该项目将通过推进磁学基础理论、促进新型磁电子器件的设计以及通过开发新的计算工具来实现更广泛的影响，这些工具将提供给更广泛的计算材料研究界。这项研究将涉及研究生，他们将接受现代电子结构，磁学和运输理论的教育，并将获得使用和开发最先进的电子结构和运输代码的经验。

NONTECHNICAL SUMMARYThis award supports computational and theoretical research and education aimed at better understanding the mechanisms by which relativistic magnetic effects manifest themselves in the properties of magnetic materials and nanostructures. The ability to understand these mechanisms is critical for further progress and continued innovation in information technology. The focus of this project is on the fundamental physics relevant for emerging electronic device technologies that exploit electron spin in addition to, or instead of its electric charge. Part of this research will involve investigations of the properties of specific magnetic materials that are promising for use in such devices. The project will also study the effects arising at interfaces between different materials, which enable the operation of current and future devices. Overall, it will advance the broader goal of designing materials and nanoscale devices with desired properties through computer simulations based on fundamental principles of quantum mechanics.The project will achieve broader impacts by advancing the fundamental theory of magnetism, facilitating the design of novel magnetoelectronic devices, and through the development of new computational tools, which will be made available to the broader computational materials research community. The research will involve graduate students, who will be educated in modern electronic structure, magnetism and transport theory, and will gain experience in the use and development of state-of-the-art electronic-structure and transport codes.TECHNICAL SUMMARYThis award supports computational and theoretical research and education aimed at better understanding relativistic magnetic interactions in magnetic materials and nanostructures, and their effects on transport properties. This research is based on density-functional electronic structure theory, and includes the development of computational tools for the description of relativistic magnetic interactions and spin torques based on linear-response and nonequilibrium Green's function techniques. The project will focus on elucidating the mechanisms of magnetocrystalline anisotropy in metallic antiferromagnets, electronic structure of magnetic materials of current interest, such as magnetically doped topological insulators and half-metallic ferromagnets, and spin-orbit torques in non-centrosymmetric metals and ferromagnet/heavy-metal bilayers. The central feature of this research is realistic, material-specific treatment of disorder and temperature-dependent spin fluctuations.The project will achieve broader impacts by advancing the fundamental theory of magnetism, facilitating the design of novel magnetoelectronic devices, and through the development of new computational tools, which will be made available to the broader computational materials research community. The research will involve graduate students, who will be educated in modern electronic structure, magnetism and transport theory, and will gain experience in the use and development of state-of-the-art electronic-structure and transport codes.