Abstract
We investigate whether first-principles calculations with an improved description of electronic correlations can explain the large magnetic moments and the strong magnetocrystalline anisotropy in the ferromagnetic compound UGa2. The correlations are treated within a static mean-field approximation DFT+U combining the density functional theory (DFT) with an onsite Hubbard interaction U. We find that DFT+U improves the agreement of the magnetic moments with the experiment compared to DFT but worsens the theoretical description of the magnetocrystalline anisotropy.
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Acknowledgments
We acknowledge support by the Czech Science Foundation under the grant number 18-02344S. Access to computing facilities owned by parties and projects contributing to the National Grid Infrastructure MetaCentrum, provided under the program Cesnet LM2015042, is appreciated. B. C. thanks F. Máca, P. Blaha, and V. Pokorný for fruitful discussions.
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Chatterjee, B., Kolorenč, J. Magnetism and magnetic anisotropy in UGa2. MRS Advances 5, 2639–2645 (2020). https://doi.org/10.1557/adv.2020.314
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DOI: https://doi.org/10.1557/adv.2020.314