Magnetism and magnetic anisotropy in UGa 2

MRS ADVANCES(2020)

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摘要
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 UGa 2 . 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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