TY - JOUR
T1 - Local density theory of X-ray and photoemission from YBa2Cu3O7-δ
T2 - The high Tc superconductor
AU - Redinger, J.
AU - Freeman, A. J.
AU - Yu, Jaejun
AU - Massidda, S.
N1 - Funding Information:
This work was supported by the National Science
Funding Information:
Foundation (DMR grant No. 85-18607 and DMR grant No. 85-20280 through the Northwestern University Materials Research Center).
PY - 1987/10/12
Y1 - 1987/10/12
N2 - Photoemission, inverse photoemission and X-ray emission spectra have been calculated using results of a highly precise local density energy band study. Compared to experiment, we find a shift of ∼2 eV to higher binding energy for the Cu-d and the O-pπ bonding states. This shift is attributed to the lack of metallic screening for the Cu-d holes which leaves only charge transfer screening by O ligand electrons. The larger shift of the O-pπ states close to EF compared to those lying lower in energy is attributed to different degrees of localization. By contrast, the lower lying O-pσ bonding states, which show greater itinerant character than the higher lying pπ states, are less affected by relaxation effects.
AB - Photoemission, inverse photoemission and X-ray emission spectra have been calculated using results of a highly precise local density energy band study. Compared to experiment, we find a shift of ∼2 eV to higher binding energy for the Cu-d and the O-pπ bonding states. This shift is attributed to the lack of metallic screening for the Cu-d holes which leaves only charge transfer screening by O ligand electrons. The larger shift of the O-pπ states close to EF compared to those lying lower in energy is attributed to different degrees of localization. By contrast, the lower lying O-pσ bonding states, which show greater itinerant character than the higher lying pπ states, are less affected by relaxation effects.
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U2 - 10.1016/0375-9601(87)90556-1
DO - 10.1016/0375-9601(87)90556-1
M3 - Article
AN - SCOPUS:30744435250
SN - 0375-9601
VL - 124
SP - 469
EP - 473
JO - Physics Letters, Section A: General, Atomic and Solid State Physics
JF - Physics Letters, Section A: General, Atomic and Solid State Physics
IS - 8
ER -