Abstract
We have performed full-potential linearized augmented plane wave calculations of the Gd(0001) surface using the local density approximation (LDA) together with the Hubbard U (LDA+U) total energy functional. The use of LDA+U instead of LDA total energy calculations leads to a ferromagnetic ground state for both bulk Gd and the Gd surface, in agreement with experimental observation. The calculated downward shift of 4f eigenvalues for the Gd surface is in agreement with experimentally observed binding energies. Surface strain relaxation leads to a 90% enhancement of the interlayer surface-to-bulk effective exchange coupling. Application of a Landau–Ginzburg-type theory yields a 30% enhancement of the Curie temperature at the surface, in very good agreement with the experiment.
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