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

Amélie Juhin, Frank De Groot, György Vankó, Matteo Calandra, Christian Brouder

Research output: Contribution to journalArticle

61 Citations (Scopus)

Abstract

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 general gradient approximation plus U calculations. The Co1s core hole on the absorber causes strong local attraction. The core hole screening on the cobalt nearest-neighbors induces a 2 eV shift in the density of states with respect to the on-site 1s-3d transitions, as detected in the CoK pre-edge spectrum. Our density functional theory plus 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.

Original languageEnglish
Article number115115
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
Issue number11
DOIs
Publication statusPublished - Mar 10 2010

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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