MRS Meetings and Events


QM01.03.05 2023 MRS Spring Meeting

A Systematic DFT+U and Quantum Monte Carlo Benchmark of Magnetic Two-dimensional (2D) CrX3 (X = I, Br, Cl, F)

When and Where

Apr 11, 2023
4:15pm - 4:30pm

Marriott Marquis, Fourth Level, Pacific A



Daniel Wines1,Kamal Choudhary1,Francesca Tavazza1

National Institute of Standards and Technology1


Daniel Wines1,Kamal Choudhary1,Francesca Tavazza1

National Institute of Standards and Technology1
The search for two-dimensional (2D) magnetic materials has attracted a great deal of attention because of the experimental synthesis of 2D CrI<sub>3</sub>, which has a measured Curie temperature of 45 K. Often times, these monolayers have a higher degree of electron correlation and require more sophisticated methods beyond density functional theory (DFT). Diffusion Monte Carlo (DMC) is a correlated electronic structure method that has been demonstrated successful for calculating the electronic and magnetic properties of a wide variety of 2D and bulk systems, since it has a weaker dependence on the Hubbard parameter (U) and density functional. In this study we designed a workflow that combines DFT+U and DMC in order to treat 2D correlated magnetic systems. We chose monolayer CrX<sub>3</sub> (X = I, Br, Cl, F), with a stronger focus on CrI<sub>3</sub> and CrBr<sub>3</sub>, as a case study due to the fact that they have been experimentally realized and have a finite critical temperature. With this DFT+U and DMC workflow and the analytical method of Torelli and Olsen, we estimated an upper bound of 43.56 K for the T<sub>c</sub> of CrI<sub>3</sub> and 20.78 K for the T<sub>c</sub> of CrBr<sub>3</sub>, in addition to analyzing the spin densities and magnetic properties with DMC and DFT+U. We expect that running this workflow for a well-known material class will aid in the future discovery and characterization of lesser known and more complex correlated 2D magnetic materials.


magnetic properties

Symposium Organizers

Kostya Novoselov, National University of Singapore
Elton Santos, University of Edinburgh
Srinivasa Rao Singamaneni, The University of Texas at El Paso
Michael Susner, Air Force Research Laboratory

Symposium Support

National Science Foundation

Army Research Office


Publishing Alliance

MRS publishes with Springer Nature