A First‐Principles Pseudopotential Model for the Strong Intrasite Interaction Applied to the 4f13 Configuration (Yb<inf>2</inf>O<inf>3</inf>)

F. Löpez‐Aguilar; J. Costa‐Quintana

doi:https://doi.org/10.1002/pssb.2221230124

A First‐Principles Pseudopotential Model for the Strong Intrasite Interaction Applied to the 4f13 Configuration (Yb<inf>2</inf>O<inf>3</inf>)

F. Löpez‐Aguilar, J. Costa‐Quintana

Department of Physics

Research output: Contribution to journal › Article › Research › peer-review

7 Citations (Scopus)

Abstract

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

Original language	English
Pages (from-to)	219-228
Journal	physica status solidi (b)
Volume	123
DOIs	https://doi.org/10.1002/pssb.2221230124
Publication status	Published - 1 Jan 1984

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Löpez‐Aguilar, F., & Costa‐Quintana, J. (1984). A First‐Principles Pseudopotential Model for the Strong Intrasite Interaction Applied to the 4f13 Configuration (Yb<inf>2</inf>O<inf>3</inf>). physica status solidi (b), 123, 219-228. https://doi.org/10.1002/pssb.2221230124

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abstract = "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 {\textcopyright} 1984 WILEY‐VCH Verlag GmbH & Co. KGaA",

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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

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A First‐Principles Pseudopotential Model for the Strong Intrasite Interaction Applied to the 4f<sup>13</sup> Configuration (Yb<inf>2</inf>O<inf>3</inf>)

Abstract

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