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Spin density at the Fermi level for magnetic surfaces and overlayers

1992; American Physical Society; Volume: 69; Issue: 19 Linguagem: Inglês

10.1103/physrevlett.69.2867

1092-0145

Ruqian Wu, A. J. Freeman,

Electronic and Structural Properties of Oxides

Results of calculations of the spin density at the Fermi energy for several illustrative examples---the clean Fe(110) surface and the O/Fe(110), Fe/Ni(111), and Ru/Ag(001) overlayer systems---using the full potential linearized augmented plane wave method demonstrate that this energy-sliced spin density differs substantially from the total spin density previously given in the literature. The difference of the density of states at ${\mathit{E}}_{\mathit{F}}$ between the two spin parts is found to play the key role. Its negative sign in the surface-vacuum region for Fe(110) and its sign reversal when oxygen is added as an overlayer explain the experimental results obtained by using spin-polarized metastable atom deexcitation spectroscopy.