Full-potential photoemission calculations for KTaO3

Autor(en): Grass, M
Braun, J
Postnikov, A
Borstel, G
Unlu, H
Neumann, M
Stichwörter: alkali metals; Chemistry; Chemistry, Physical; density functional calculations; electron density, excitation spectra calculations; oxygen; photoelectron emission; Physics; Physics, Condensed Matter; SURFACES; tantalum; UTaO3
Erscheinungsdatum: 1996
Herausgeber: ELSEVIER SCIENCE BV
Journal: SURFACE SCIENCE
Volumen: 352
Startseite: 760
Seitenende: 764
Zusammenfassung: 
We have calculated the electronic structure of cubic KTaO3 using the self-consistent tight-binding linear muffin-tin orbital method (TB-LMTO) as well as the full-potential linear muffin-tin orbital method (FP-LMTO). Due to the generalization of the one-step model of photoemission to the cast of several atoms per unit cell and the development of the full-potential photoemission theory, a detailed study of angle-resolved ultraviolet photoemission (ARUPS) intensities is possible now. Therefore, we present calculated photoemission spectra from the (100) surface of a KTaO3 crystal in the cubic phase by excitation with unpolarized NeI and He I radiation. The results include a comparison of theoretical data calculated from TB-LMTO and FP-LMTO potentials with recently measured experimental spectra. The overall agreement between theory and experiment turns out to be very satisfactory.
Beschreibung: 
15th European Conference on Surface Science, LILLE, FRANCE, SEP 04-08, 1995
ISSN: 00396028
DOI: 10.1016/0039-6028(95)01241-9

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