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Polarized TiKβ Valence Band Spectra of TiO 2 (Rutile)
Author(s) -
Dräger G.,
Brümmer O.,
Heera V.,
Seifert G.,
Ziesche P.
Publication year - 1981
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221040123
Subject(s) - rutile , spectral line , tetragonal crystal system , anisotropy , cluster (spacecraft) , crystallite , valence (chemistry) , valence band , materials science , perpendicular , condensed matter physics , molecular physics , chemistry , crystallography , crystal structure , band gap , physics , optics , geometry , programming language , mathematics , organic chemistry , astronomy , computer science
The TiKβ valence band spectra of a TiO 2 (rutile) single crystal are measured polarized parallel and perpendicular to the tetragonal c ‐axis. The shape of the spectra shows a strong anisotropy giving more information on the electronic structure of this substance than the corresponding unpolarized spectrum of a polycrystalline sample. Theoretical spectra are calculated for a TiO 6 cluster with D 2h symmetry on the basis of the results of a SW X α cluster calculation. The agreement between the theoretical and experimental spectra is very good with respect to the calculated orbital energies and measured peak positions and is qualitatively satisfying regarding the intensities. For the last case, however, a cluster–cluster interaction along the c ‐direction of rutile must be taken into consideration.