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

ABSTRACT: The search for two-dimensional (2D) magnetic materials has attracted a great deal of attention because of the experimental synthesis of 2D CrI₃, 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 to be 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

SUBMITTER: Wines D 

PROVIDER: S-EPMC9888057 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature