FULL-POTENTIAL PHOTOEMISSION THEORY - APPLICATION TO MGO AND CAO

Autor(en): GRASS, M
BRAUN, J
BORSTEL, G
Stichwörter: Chemistry; Chemistry, Physical; ELECTRONIC-STRUCTURE; Physics; Physics, Condensed Matter; SPECTRA; SPECTROSCOPY; SURFACES; TIN-ORBITAL METHOD
Erscheinungsdatum: 1995
Herausgeber: ELSEVIER SCIENCE BV
Journal: SURFACE SCIENCE
Volumen: 334
Ausgabe: 1-3
Startseite: 215
Seitenende: 223
Zusammenfassung: 
The full potential photoemission theory is applied for the first time to the alkaline-earth oxides MgO and CaO. This theory is a straightforward generalization of the one-step model of photoemission for the case of anisotropic, space-filling potentials and several atoms per unit cell. It allows the calculation of angle-resolved ultraviolet photoemission (ARUPS) and bremsstrahlung isochromat spectra (ARBIS) from compounds. The calculations are based on space-filling crystal potentials calculated self-consistently with the full potential Korringa-Kohn-Rostoker (KKR) band structure method. As a first application of this generalized one-step model we present calculated angle-resolved photoemission spectra from the (100) surfaces of MgO and CaO and compare the results with corresponding experimental data. The results include the self-consistent band structures and a comparison of muffin-tin and full potential results. The overall agreement between experiment and theory is excellent.
ISSN: 00396028
DOI: 10.1016/0039-6028(95)00510-2

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