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          Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents



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ID: 403630.0, Fritz-Haber-Institut / Theory
Localized and itinerant states in lanthanide oxides united by GW @ LDA + U
Authors:Jiang, Hong; Gómez-Abal, Ricardo I.; Rinke, Patrick; Scheffler, Matthias
Language:English
Date of Publication (YYYY-MM-DD):2009-03-24
Title of Journal:Physical Review Letters
Journal Abbrev.:Phys. Rev. Lett.
Volume:102
Issue / Number:12
Start Page:126403-1
End Page:126403-4
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:Many-body perturbation theory in the GW approach is applied to lanthanide oxides, using the localdensity approximation plus a Hubbard U correction (LDA + U) as the starting point. Good agreement between the G0W0 density of states and experimental spectra is observed for CeO2 and Ce2O3. Unlike the LDA + U method G0W0 exhibits only a weak dependence on U in a physically meaningful range of U values. For the whole lanthanide sesquioxide (Ln2O3) series G0W0 @ LDA + U reproduces the main features found for the optical experimental band gaps. The relative positions of the occupied and unoccupied f states predicted by G0W0 confirm the experimental conjecture derived from phenomenological arguments.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
Affiliations:Fritz-Haber-Institut/Theory
External Affiliations:University of California at Santa Barbara, CA 93106,USA
Identifiers:URL:http://dx.doi.org/10.1103/PhysRevLett.102.126403 [Open Access]
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PRL-102-126403-2009.pdf  [302,00 Kb]   
 
0902.3697v1.pdf  [213,00 Kb] [Comment:arXiv:0902.3697v1 [cond-mat.mtrl-sci] 21 Feb 2009]  
 
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