First-principles studies of relativistic spin interactions and torques

相对论自旋相互作用和扭矩的第一性原理研究

基本信息

批准号：
1609776
负责人：
Kirill Belashchenko
金额：
$ 25.86万
依托单位：
University of Nebraska-Lincoln
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2016
资助国家：
美国
起止时间：
2016-09-01 至 2020-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1609776&HistoricalAwards=false
关键词：
First principles studies relativistic spin

项目摘要

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.

非技术摘要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设备技术相关的基础物理，这些技术利用电子自旋来补充或代替其电荷。这项研究的一部分将涉及研究有望用于此类设备的特定磁性材料的特性。该项目还将研究不同材料之间界面产生的影响，从而使当前和未来的设备能够运行。总体而言，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性能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本理论、促进新型磁电子器件的设计来实现更广泛的影响，并通过开发新的计算工具，将其提供给更广泛的计算材料研究界。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，并将获得使用和开发最先进的电子结构和输运代码的经验。技术摘要该奖项支持计算理论研究和教育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及其对输运特性的影响。这项研究基于密度泛函电子结构理论，包括基于线性响应和非平衡格林函数技术开发用于描述相对论磁相互作用和自旋扭矩的计算工具。该项目将重点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（例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/重磁体中的自旋轨道扭矩。 -金属双层。这项研究的核心特点是对无序和温度相关的自旋涨落进行现实的、针对具体材料的处理。该项目将通过推进磁性基础理论、促进新型磁电子器件的设计以及通过开发新的磁电子器件来实现更广泛的影响。计算工具，将提供给更广泛的计算材料研究界。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，并将获得使用和开发最先进的电子结构和输运代码的经验。

项目成果

期刊论文数量（5）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Proximity-induced magnetization in graphene: Towards efficient spin gating

DOI：
10.1103/physrevmaterials.4.114006
发表时间：
2020-11
期刊：
Physical Review Materials
影响因子：
3.4
作者：
M. Bosnar;Ivor Lončarić;P. Lazic;K. Belashchenko;I. Žutić
通讯作者：
M. Bosnar;Ivor Lončarić;P. Lazic;K. Belashchenko;I. Žutić

Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique

DOI：
10.1016/j.cpc.2019.107065
发表时间：
2020-04-01
期刊：
COMPUTER PHYSICS COMMUNICATIONS
影响因子：
6.3
作者：
Pashov, Dimitar;Acharya, Swagata;van Schilfgaarde, Mark
通讯作者：
van Schilfgaarde, Mark

Voltage-controlled magnetic anisotropy in antiferromagnetic MgO-capped MnPt films

DOI：
10.1103/physrevmaterials.5.054406
发表时间：
2020-08
期刊：
Physical Review Materials
影响因子：
3.4
作者：
Po-Hao Chang;W. Fang;T. Ozaki;K. Belashchenko
通讯作者：
Po-Hao Chang;W. Fang;T. Ozaki;K. Belashchenko

Detection of uncompensated magnetization at the interface of an epitaxial antiferromagnetic insulator

外延反铁磁绝缘体界面处未补偿磁化强度的检测

DOI：
10.1103/physrevb.102.174406
发表时间：
2020
期刊：
Physical Review B
影响因子：
3.7
作者：
Lapa, Pavel N.;Lee, Min-Han;Roshchin, Igor V.;Belashchenko, Kirill D.;Schuller, Ivan K.
通讯作者：
Schuller, Ivan K.