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

University Of Maryland Baltimore County, Baltimore MD

Investigators

Abstract

This award is funded in whole under the American Rescue Plan Act of 2021 (Public Law 117-2). NONTECHNICAL SUMMARY This 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 SUMMARY This 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.