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Using Kohn-Sham wave functions and their energy levels obtained bydensity-functional-theory total-energy calculations, the electronic structureof the two c(2x2) phases of Na on Al(001) are analysed; namely, the metastablehollow-site structure formed when adsorption takes place at low temperature,and the stable substitutional structure appearing when the substrate is heatedthereafter above ca. 180K or when adsorption takes place at room temperaturefrom the beginning. The experimentally obtained two-dimensional band structuresof 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, twopronounced bands appear as the result of a characteristic coupling between thevalence-state band of a free c(2x2)-Na monolayer and thesurface-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 theFermi level for the stable phase, leading to the formation of asurface-state/resonance band-structure resembling the bulk band-structure of anionic crystal.

physical review. b, condensed matter

Theoretical analysis of the electronic structure of the stable and metastable<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>c</mml:mi><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mn /><mml:mo>×</mml:mo><mml:mn>2</mml:mn><mml:mo>)</mml:mo></mml:math>phases of Na on Al(001): Comparison with angle-resolved ultraviolet photoemission spectra

Theoretical analysis of the electronic structure of the stable and metastablec(2×2)phases of Na on Al(001): Comparison with angle-resolved ultraviolet photoemission spectra