LEAPS-MPS: Understanding and Enhancing Magnetism in Correlated Two Dimensional Materials at Chemical Accuracy

LEAPS-MPS：以化学精度理解和增强相关二维材料的磁性

• 批准号: 2213398
• 负责人: Can Ataca
• 金额: $ 25万
• 依托单位: University of Maryland Baltimore County
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-08-01 至 2024-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2213398&HistoricalAwards=false
• 关键词: LEAPS; MPS; Understanding; Enhancing; Magnetism

This award is funded in whole under the American Rescue Plan Act of 2021 (Public Law 117-2).NONTECHNICAL SUMMARYThis award supports research and education activities aimed at developing robust computational tools to model physical properties of two-dimensional (2D) magnetic materials with high accuracy. 2D magnetic materials are crystalline solids consisting of a single layer of atoms typically containing transition metal elements which show magnetic ordering below a certain temperature. In recent years, they have received significant attention due to their potential applications in next-generation sensing and quantum information technologies. Some of the most widely used computational tools to model properties of materials do not provide reliable or highly accurate predictions for physical properties of 2D magnetic materials. In this project, taking the recently synthesized 2D magnet vanadium diselenide as a test case, the PI and his team will develop a universal procedure based on the Quantum Monte Carlo method to model electronic and magnetic properties of such systems with high accuracy. This award supports educational and outreach activities that include: (1) Direct undergraduate and graduate student involvement in research, (2) Organization of a free online workshop on 2D magnetic materials and computational modeling tools for a diverse group of undergraduate students, which will also be recorded and made available to the public, and (3) Open-source dissemination of the data and codes obtained from the research activities to the scientific community.TECHNICAL SUMMARYThis award supports research and education activities aimed at developing robust computational tools to model physical properties of strongly correlated two-dimensional (2D) magnetic materials with chemical accuracy. Current simulation tools such as Density Functional Theory do not typically provide reliable or highly accurate predictions in these systems. Methods that can solve the many-body Schrodinger equation in a truly ab initio manner, such as Quantum Monte Carlo, are crucial for accurately modeling their properties. One of the most promising 2D magnets that has recently been synthesized is vanadium diselenide due to its high Curie and charge density wave transition temperatures. Using this material as a test bed, the objective of this project is to develop a universal procedure to model correlated 2D magnetic systems with near chemical accuracy using Quantum Monte Carlo methods. This award supports educational and outreach activities that include: (1) Direct undergraduate and graduate student involvement in research, (2) Organization of a free online workshop on 2D magnetic materials and computational modeling tools for a diverse group of undergraduate students, which will also be recorded and made available to the public, and (3) Open-source dissemination of the data and codes obtained from the research activities to the scientific community.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

该奖项是根据2021年《美国救援计划法》（公共法第117-2）的全部资助。NOntechnicalTimarythis Award支持旨在开发强大的计算工具的研究和教育活动，以模拟具有高精度的二维（2D）磁性材料的物理性能。 2D磁性材料是结晶固体，由通常包含过渡金属元件的单层原子组成，这些原子在一定温度以下显示磁性排序。近年来，由于它们在下一代传感和量子信息技术中的潜在应用，他们受到了极大的关注。建模材料特性的一些最广泛使用的计算工具不能为2D磁性材料的物理性质提供可靠或高度准确的预测。在该项目中，以最近合成的2D磁铁钒作为测试用例，PI及其团队将基于量子蒙特卡洛方法制定通用程序，以高精度对此类系统的电子和磁性进行建模。该奖项支持教育和外展活动，包括：（1）直接参与研究的本科生和研究生参与，（2）组织免费的关于2D磁性材料和计算建模工具的免费在线研讨会，该研讨会为多样化的本科生组成，还将记录并获得公众的奖励，并获得公众的奖励，以及（3）开放式的研究活动，（3）供应群体的宣传活动，以及（3）供应的研究，并将其概述的社区活动纳入研究。研究和教育活动旨在开发强大的计算工具，以建模具有化学精度的强相关的二维（2D）磁性材料的物理性质。当前的仿真工具（例如密度功能理论）通常不会在这些系统中提供可靠或高度准确的预测。可以真正从头开始求解多体Schrodinger方程的方法，例如量子Monte Carlo，对于准确对其性质进行建模至关重要。最近合成的最有前途的2D磁铁之一是菜籽钒，这是由于其高质量和电荷密度波浪过渡温度。该项目的目的是使用该材料作为测试床，是使用量子蒙特卡洛方法开发一种通用程序，以与近乎化学精度相关的2D磁系统。该奖项支持包括：（1）直接参与研究的本科和研究生的教育和宣传活动，（2）组织免费的关于2D磁性材料和计算材料和计算建模工具的免费在线研讨会，该工具将记录下来，并将其录制并提供给公众，以及（3）开放式的研究活动，以及（3）开放式的研究活动。法定任务，并被认为是值得通过基金会的智力优点和更广泛影响的审查标准来评估的值得支持的。

项目成果

Experimental and Theoretical Studies of the Surface Oxidation Process of Rare‐Earth Tritellurides

• DOI: 10.1002/aelm.202201129
• 发表时间: 2023-02
• 期刊: Advanced Electronic Materials
• 影响因子: 6.2
• 作者: J. Kopaczek;K. Yumigeta;A. Ibrahim;M. Sayyad;S. Sinha;R. Sailus;P. Hays;Seyed Tohid Rajaei Moosavy;S. Susarla;C. Ataca;R. Kudrawiec;S. Tongay