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Intrinsic Ferromagnetism of Two-Dimensional (2D) MnO~2~ Revisited: A Many-Body Quantum Monte Carlo and DFT+ U Study by Daniel Wines; Kayahan Saritas; Can Ataca is a Materials Science article available to read on EtoBox.

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is one of the few predicted twodimensional (2D) ferromagnets that has been experimentally synthesized and is commercially available. The Mermin-Wagner theorem states that magnetic order in a 2D material cannot persist unless magnetic anisotropy (MA) is present and perpendicular to the plane, which permits a finite critical temperature. Previous computational studies have predicted the magnetic ordering and Curie temperature of 2D MnO 2 with DFT+U (Density Functional Theory + Hubbard U correction), with the results having a strong dependence on the Hubbard U parameter. Diffusion Monte Carlo (DMC) is a correlated electronic structure method that has had demonstrated success for the electronic and magnetic properties of a variety of 2D and bulk systems since it has a weaker dependence on the starting Hubbard parameter and density functional. In this study, we used DMC and DFT+U to calculate the magnetic properties of monolayer MnO 2 . We found that the ferromagnetic ordering is more favorable than antiferromagnetic and determined a statistical bound on the magnetic exchange parameter (J). In addition, we performed spin-orbit MA energy calculations using DFT+U, and using our DMC and DF

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Author

Daniel Wines; Kayahan Saritas; Can Ataca

Publisher

American Chemical Society (ACS)

Published

2022

Language

EN

Field

Materials Science (Physical Sciences)