CAREER: Achieving Tunable Nanomagnetism using Charge Defects and Strain

本职业奖支持纳米材料磁性的理论和计算研究、教育和推广活动。PI将研究在纳米尺度上控制磁性的机制。在实际应用中，纳米结构通常沉积在衬底上，并且纳米结构-衬底相互作用已知会影响衬底的磁性能。最近，人们观察到过渡金属纳米结构沉积在缺陷位置，如衬底中的空位，变得有效带电，从而导致其电子性质的改变和催化活性的增强。PI将使用基于密度泛函理论的方法研究纳米结构充电对其磁性能的影响。PI的目标是专注于超薄绝缘薄膜，如氮化铜和氯化钠，由金属衬底支撑。第一个目标是建立存在各种缺陷的超薄绝缘薄膜的电子和磁性能，并确定缺陷的各种电荷态的稳定性。第二个目标是确定沉积在这些缺陷位点上的纳米结构的各种电荷态的稳定性，以及它们对纳米结构-衬底耦合和纳米结构磁性能的影响。研究的目的是建立纳米结构的磁性能与其电荷之间的关系以及纳米结构与衬底的耦合关系。这将有助于设计具有所需电子和磁性能的纳米结构。该奖项还支持教育活动。让本科生参与研究是本提案教育部分的主要重点。本科生和研究生将有机会参加工业实习，并与PI的工业合作者一起工作。促进中学阶段的科学教育是该职业奖的下一个重要组成部分。为了实现这一目标，将在夏季招募高中生实习生与PI一起工作。PI还将在博伊西当地学校和位于博伊西地区的爱达荷州探索中心发表关于计算物理学在纳米科学和纳米技术中的作用的演讲。为了促进理科女本科生的招生，博伊西州立大学将定期组织与女本科生的会议。本科学生将培养材料建模的意识，利用理论和计算方法发现和设计新材料。本职业奖支持纳米材料磁性的理论和计算研究、教育和推广活动。从智能手机和平板电脑到硬盘上的高密度数据存储，设备的不断小型化使得许多现代技术得以进步。然而，设备的小型化已经达到了一个地步，进一步缩小尺寸需要研究纳米尺度的材料，也就是说，尺寸比人类头发厚度小1万倍的材料。纳米材料中的每个原子都可以表现得像一块微小的磁铁，可以通过操纵来开发出不仅体积更小而且能耗更低的新型设备。创造新的自旋电子器件很大程度上取决于在纳米尺度上定制材料特性的能力。PI的目标是使用计算工具来开发方法来调整或控制材料的磁性。这项研究有助于开发设计定制纳米磁铁的技术，并加速寻找具有所需纳米级性能的新磁性材料。该奖项还支持教育活动。让本科生参与研究是本提案教育部分的主要重点。本科生和研究生将有机会参加工业实习，并与PI的工业合作者一起工作。促进中学阶段的科学教育是该职业奖的下一个重要组成部分。为了实现这一目标，将在夏季招募高中生实习生与PI一起工作。PI还将在博伊西当地学校和位于博伊西地区的爱达荷州探索中心发表关于计算物理学在纳米科学和纳米技术中的作用的演讲。为了促进理科女本科生的招生，博伊西州立大学将定期组织与女本科生的会议。本科学生将培养材料建模的意识，利用理论和计算方法发现和设计新材料。

TECHNICAL SUMMARYThis CAREER award supports theoretical and computation research, education, and outreach activities on magnetism in nanomaterials. The PI will investigate mechanisms that control magnetism at the nanoscale. For practical applications, nanostructures are often deposited on a substrate, and nanostructure-substrate interactions are known to affect the magnetic properties of the substrate. Very recently, it was observed that transition metal nanostructures deposited at defect sites such as vacancies in the substrate, become effectively charged, which leads to the modification of their electronic properties and enhanced catalytic activity. The PI will investigate the effects of nanostructure charging on their magnetic properties using methods based on Density Functional Theory. The PI aims to focus on ultrathin insulating films, such as copper nitride and sodium chloride, supported by metallic substrates. The first objective is to establish electronic and magnetic properties of ultrathin insulating films in the presence of various kinds of defects and to determine the stability of various charge states of the defects. The second objective is to determine the stability of various charge states of nanostructures deposited on these defect sites and, their effect on the nanostructure-substrate coupling and the magnetic properties of nanostructures. An aim of the research is to develop correlations between magnetic properties of nanostructures and their charge and the nanostructure-substrate coupling. This would contribute to enabling the design nanostructures with desired electronic and magnetic properties.This award also supports educational activities. Involving undergraduate students in research is the primary focus of the education component of this proposal. Undergraduate and graduate students will have the opportunity to take part in industrial internships and work with PI's industrial collaborators. Promoting science education at the secondary-school level is the next crucial component of this CAREER award. To achieve this goal, high-school student interns will be recruited during summer to work with the PI. The PI will also deliver talks on the role of computational physics in nanoscience and nanotechnology at local Boise schools and at the Discovery Center of Idaho located in Boise area. To promote enrollment of women undergraduates in sciences, meetings with women undergraduate students at Boise State will be organized periodically. Undergraduate students will develop awareness in materials modeling to discover and design new materials using theoretical and computational approaches.NONTECHNICAL SUMMARYThis CAREER award supports theoretical and computation research, education, and outreach activities on magnetism in nanomaterials. Continual miniaturization of devices has enabled many modern day technological advances from smart phones and tablets to high-density data storage on hard disks. The miniaturization of devices, however, has reached a point where further reduction in size requires studying materials at the nanoscale, that is, materials with a size some 10,000 times smaller than the thickness of a human hair. Each atom in a nanomaterial can behave like a tiny magnet which can be manipulated to develop novel devices that are not only smaller in size but also consume less power. Creating novel spintronic devices largely depends on the ability to tailor the properties of materials at nanoscale. The PI aims to use computational tools to develop methods to tune or control the magnetic properties of materials at the. This research contributes to efforts to develop techniques for designing tailor-made nanomagnets and to accelerate the search for new magnetic materials with desired properties at nanoscale. This award also supports educational activities. Involving undergraduate students in research is the primary focus of the education component of this proposal. Undergraduate and graduate students will have the opportunity to take part in industrial internships and work with PI's industrial collaborators. Promoting science education at the secondary-school level is the next crucial component of this CAREER award. To achieve this goal, high-school student interns will be recruited during summer to work with the PI. The PI will also deliver talks on the role of computational physics in nanoscience and nanotechnology at local Boise schools and at the Discovery Center of Idaho located in Boise area. To promote enrollment of women undergraduates in sciences, meetings with women undergraduate students at Boise State will be organized periodically. Undergraduate students will develop awareness in materials modeling to discover and design new materials using theoretical and computational approaches.