Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
1999-07-19
Physics
Condensed Matter
Strongly Correlated Electrons
revised version: minor typos corrected
Scientific paper
10.1103/PhysRevB.61.R9213
Effects of electron correlation on the electronic structure and magnetic properties of the Gd(0001) surface are investigated using of the full-potential linearized augmented plane wave implementation of correlated band theory ("LDA+U"). The use of LDA+U instead of LDA (local density approximation) total energy calculations produces the correct ferromagnetic ground state for both bulk Gd and the Gd surface. Surface strain relaxation leads to an 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.
Fadley Charles S.
Pickett Warren E.
Shick Alexander B.
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