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arXiv · 0902.3697

The f-electron challenge: localized and itinerant states in lanthanide oxides united by GW@LDA+U

Hong Jiang·Ricardo I. Gomez-Abal·Patrick Rinke·Matthias Scheffler
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Abstract

Many-body perturbation theory in the GW approach is applied to lanthanide oxides, using the local-density 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.

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Hong Jiang, Ricardo I. Gomez-Abal, Patrick Rinke, Matthias Scheffler. 2009-02-21. The f-electron challenge: localized and itinerant states in lanthanide oxides united by GW@LDA+U. https://doi.org/10.1103/physrevlett.102.126403

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