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Magnetism and magnetic anisotropy in UGa2

Published online by Cambridge University Press:  20 July 2020

Banhi Chatterjee and
Jindřich KolorenčOpen the ORCID record for Jindřich Kolorenč[Opens in a new window]
Banhi Chatterjee
Affiliation:
Institute of Physics, Czech Academy of Sciences, Na Slovance 2, 182 21 Praha, Czech Republic
Jindřich Kolorenč
Affiliation:
Institute of Physics, Czech Academy of Sciences, Na Slovance 2, 182 21 Praha, Czech Republic
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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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MRS Advances , Volume 5 , Issue 51: Characterization and Theory , 2020, pp. 2639 - 2645
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Copyright © Materials Research Society 2020

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