Room temperature ferromagnetism in Cu–Gd co-doped GaN nanowires: A first-principles study
2019
Abstract The electronic structure and room temperature ferromagnetism of wurtzite Cu–Gd co-doped GaN nanowires have been investigated by means of the first-principles calculations within the density functional theory, including the on-site Coulomb energy U . The magnetic coupling between Gd atoms in the Gd-doped GaN nanowire is paramagnetic instead of ferromagnetic (FM) as in the bulk structure. After replacing Ga with Cu atom we find a stable FM coupling between Gd magnetic moments in this p -type system. p – d coupling between Cu-3 d and N-2 p states pushes N-2 p states up to Fermi level due to the existence of hole states introduced by Cu dopants. While the p – d coupling between host N-2 p and Gd-5 d states near Fermi level stabilizes a FM phase of Gd magnetic moments. Furthermore, we get a FM state above room temperature by increasing the holes concentration.
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