Angular dependence of core hole screening in LiCoO2: A DFT+U calculation of the oxygen and cobalt K-edge x-ray absorption spectra - Université Pierre et Marie Curie Accéder directement au contenu
Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2010

Angular dependence of core hole screening in LiCoO2: A DFT+U calculation of the oxygen and cobalt K-edge x-ray absorption spectra

Résumé

Angular dependent core-hole screening effects have been found in the cobalt K-edge x-ray absorption spectrum of LiCoO2, using high-resolution data and parameter-free GGA+U calculations. The Co 1s core-hole on the absorber causes strong local attraction. The core-hole screening on the nearest neighbours cobalt induces a 2 eV shift in the density of states with respect to the on-site 1s-3d transitions, as detected in the Co K pre-edge spectrum. Our DFT+U calculations reveal that the off-site screening is different in the out-of-plane direction, where a 3 eV shift is visible in both calculations and experiment. The detailed analysis of the inclusion of the core-hole potential and the Hubbard parameter U shows that the core-hole is essential for the off-site screening, while U improves the description of the angular dependent screening effects. In the case of oxygen K-edge, both the core-hole potential and the Hubbard parameter improve the relative positions of the spectral features.

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Dates et versions

hal-00441027 , version 1 (14-12-2009)

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Amélie Juhin, Frank de Groot, György Vankó, Matteo Calandra, Christian Brouder. Angular dependence of core hole screening in LiCoO2: A DFT+U calculation of the oxygen and cobalt K-edge x-ray absorption spectra. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2010, 81 (11), pp.115115. ⟨10.1103/PhysRevB.81.115115⟩. ⟨hal-00441027⟩
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