Physics – Condensed Matter – Materials Science
Scientific paper
1998-08-03
Physics
Condensed Matter
Materials Science
11 pages, 11 postscript figures, published in Phys. Rev. B 57, 15251 (1998). Other related publications can be found at http
Scientific paper
10.1103/PhysRevB.57.15251
Using Kohn-Sham wave functions and their energy levels obtained by density-functional-theory total-energy calculations, the electronic structure of the two c(2x2) phases of Na on Al(001) are analysed; namely, the metastable hollow-site structure formed when adsorption takes place at low temperature, and the stable substitutional structure appearing when the substrate is heated thereafter above ca. 180K or when adsorption takes place at room temperature from the beginning. The experimentally obtained two-dimensional band structures of the surface states or resonances are well reproduced by the calculations. With the help of charge density maps it is found that in both phases, two pronounced bands appear as the result of a characteristic coupling between the valence-state band of a free c(2x2)-Na monolayer and the surface-state/resonance band of the Al surfaces; that is, the clean (001) surface for the metastable phase and the unstable, reconstructed "vacancy" structure for the stable phase. The higher-lying band, being Na-derived, remains metallic for the unstable phase, whereas it lies completely above the Fermi level for the stable phase, leading to the formation of a surface-state/resonance band-structure resembling the bulk band-structure of an ionic crystal.
Aebi Philipp
Fasel Roman
Kambe K.
Scheffler Marc
Stampfl Catherine
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