Ab initio study of sodium ordering in Na0.75CoO2 and its relation to Co3+Co4+ charge ordering

Y. S. Meng*, A. Van Der Ven, M. K.Y. Chan, G. Ceder

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

43 Scopus citations

Abstract

Charge ordering and Na-vacancy ordering in Na0.75CoO2 are investigated using first-principles electronic structure methods within the generalized gradient approximation (GGA) and GGA+U approximations. We find that Na ordering is determined not only by a competition between different Na site energies and Na+-Na+ repulsion, but also by the Co4+-Na+ repulsion when charge localization occurs. We predict a ground-state structure for Na0.75CoO2 in good agreement with experimental transmission electron microscopy and neutron-diffraction data and find that Co3+Co4+ charge ordering is strongly coupled to the Na-vacancy ordering.

Original languageEnglish (US)
Article number172103
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume72
Issue number17
DOIs
StatePublished - Nov 1 2005

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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