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.

该奖项根据 2021 年美国救援计划法案（公法 117-2）提供全额资助。非技术摘要该奖项支持旨在开发强大的计算工具来模拟二维 (2D) 磁性材料物理特性的研究和教育活动高准确度。二维磁性材料是由单层原子组成的晶体固体，通常含有过渡金属元素，在低于一定温度时显示出磁有序性。近年来，它们由于在下一代传感和量子信息技术中的潜在应用而受到了极大的关注。一些最广泛使用的材料特性建模计算工具无法为二维磁性材料的物理特性提供可靠或高精度的预测。在该项目中，以最近合成的二维磁铁二硒化钒为测试用例，PI和他的团队将开发一种基于量子蒙特卡罗方法的通用程序，以高精度模拟此类系统的电子和磁性特性。该奖项支持教育和推广活动，包括：(1) 本科生和研究生直接参与研究，(2) 为不同的本科生群体组织关于 2D 磁性材料和计算建模工具的免费在线研讨会，该研讨会还将记录并向公众提供，以及 (3) 向科学界开源传播从研究活动中获得的数据和代码。技术摘要该奖项支持旨在开发强大的计算工具来模拟物理特性的研究和教育活动强相关二维 (2D) 磁具有化学精度的材料。当前的模拟工具（例如密度泛函理论）通常无法在这些系统中提供可靠或高精度的预测。能够以真正从头计算的方式求解多体薛定谔方程的方法（例如量子蒙特卡罗）对于精确建模其属性至关重要。最近合成的最有前途的二维磁体之一是二硒化钒，因为它具有高居里温度和电荷密度波转变温度。使用这种材料作为测试台，该项目的目标是开发一种通用程序，使用量子蒙特卡罗方法以接近化学精度的方式对相关二维磁系统进行建模。该奖项支持教育和推广活动，包括：(1) 本科生和研究生直接参与研究，(2) 为不同的本科生群体组织关于 2D 磁性材料和计算建模工具的免费在线研讨会，该研讨会还将记录并向公众提供，以及 (3) 向科学界开源传播从研究活动中获得的数据和代码。该奖项反映了 NSF 的法定使命，并通过使用基金会的评估进行评估，认为值得支持。智力价值和更广泛的影响审查标准。

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