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A First‐Principles Pseudopotential Model for the Strong Intrasite Interaction Applied to the 4f 13 Configuration (Yb 2 O 3 )
Author(s) -
LöpezAguilar F.,
CostaQuintana J.
Publication year - 1984
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.2221230124
Subject(s) - pseudopotential , conduction band , delocalized electron , condensed matter physics , excited state , semiconductor , electronic band structure , physics , atomic physics , chemistry , materials science , quantum mechanics , electron
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 Yb 2 O 3 , 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.