TY - JOUR
T1 - A First‐Principles Pseudopotential Model for the Strong Intrasite Interaction Applied to the 4f13 Configuration (Yb2O3)
AU - Löpez‐Aguilar, F.
AU - Costa‐Quintana, J.
PY - 1984/1/1
Y1 - 1984/1/1
N2 - The intrasite e—e interaction is included within the band structure model by means of a first principles pseudopotential method which is valid for integral and non integral configuration. The pseudopotential is applied to Yb2O3, appearing in the semiconducting phase when one takes into account the screened 4f—4f interaction. The conduction band after the metal—semiconductor transition corresponds to the fulfilled 4f shell and this seems clearly mixed with the p, d bands. Moreover, the mechanism is analyzed for the delocalization and spread of the 4f excited states. Copyright © 1984 WILEY‐VCH Verlag GmbH & Co. KGaA
AB - The intrasite e—e interaction is included within the band structure model by means of a first principles pseudopotential method which is valid for integral and non integral configuration. The pseudopotential is applied to Yb2O3, appearing in the semiconducting phase when one takes into account the screened 4f—4f interaction. The conduction band after the metal—semiconductor transition corresponds to the fulfilled 4f shell and this seems clearly mixed with the p, d bands. Moreover, the mechanism is analyzed for the delocalization and spread of the 4f excited states. Copyright © 1984 WILEY‐VCH Verlag GmbH & Co. KGaA
U2 - https://doi.org/10.1002/pssb.2221230124
DO - https://doi.org/10.1002/pssb.2221230124
M3 - Article
VL - 123
SP - 219
EP - 228
JO - Physica Status Solidi (B): Basic Research
JF - Physica Status Solidi (B): Basic Research
SN - 0370-1972
ER -