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Pseudopotential Band Structure of ZnO
Author(s) -
Bloom S.,
Ortenburger I.
Publication year - 1973
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.2220580216
Subject(s) - pseudopotential , zinc , reflectivity , electronic band structure , valence (chemistry) , valence band , semimetal , condensed matter physics , density of states , local density approximation , chemistry , amplitude , molecular physics , materials science , atomic physics , electronic structure , band gap , physics , optics , metallurgy , organic chemistry
The empirical pseudopotential method is used to compute the band structure, density of states, and reflectivity of hexagonal zinc oxide. The local approximation is assumed, on the basis of recent photoemission experiments which showed that the zinc core 3d band lies deep below the valence band. The calculation succeeds in identifying the reflectivity peaks, but gives stronger amplitudes than are observed, and these identifications are shown to fit well into the systematics of the other three zinc chalcogenides. Reasonable agreement is also obtained with the experimental locations of the maxima in the density of states and with the large value of the valence bandwidth.