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Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study.

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January 2025

Computational Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, Kgs. Lyngby, Denmark.

We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3 transition metals. Specifically, we use density functional theory (DFT) with the PBE and PBE+U approximations to calculate the crystal structure, band gaps, and magnetic parameters of 638 monolayers. Based on a comprehensive comparison to experiments we first establish that the inclusion of the U correction worsens the accuracy for the lattice constants.

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