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• W4313854906 endingPage "1188" @default.
• W4313854906 startingPage "1176" @default.
• W4313854906 abstract "The search for two-dimensional (2D) magnetic materials has attracted a great deal of attention because of the experimental synthesis of 2D CrI$_3$, 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$_3$ (X = I, Br, Cl, F), with a stronger focus on CrI$_3$ and CrBr$_3$, 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$_c$ of CrI$_3$ and 20.78 K for the T$_c$ of CrBr$_3$, 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." @default.
• W4313854906 created "2023-01-10" @default.
• W4313854906 creator A5010732302 @default.
• W4313854906 creator A5019215236 @default.
• W4313854906 creator A5088846466 @default.
• W4313854906 date "2023-01-09" @default.
• W4313854906 modified "2023-10-05" @default.
• W4313854906 title "Systematic DFT+U and Quantum Monte Carlo Benchmark of Magnetic Two-Dimensional (2D) CrX₃ (X = I, Br, Cl, F)" @default.
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