Formation and mobility of Li point defects in LiBO2: A first-principles investigation

Mazharul M. Islam, Thomas Bredow, Paul Heitjans

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14 Citations (SciVal)


The formation and mobility of Li point defects in lithium metaborate (LiBO2) are investigated theoretically with periodic quantum chemical methods. Calculated defect formation energies obtained with a density functional theory/Hartree-Fock hybrid method and with the Perdew-Wang density functional method are compared. The basis set effect is investigated by comparison of results obtained with atom-centered basis functions and plane waves. With both methods, only a moderate relaxation is observed for the atoms surrounding the Li defect position. The defect-induced change of electronic properties is investigated by calculating the density of states for the stoichiometric and defective supercells. Various pathways for Li diffusion are investigated using the climbing-image nudged elastic band (cNEB) approach. It is observed that the Li+ ion migrates along the c direction and in the xy plane. The calculated activation energies are in reasonable accordance with experiment.

Original languageEnglish
Pages (from-to)12343-12349
Number of pages7
JournalJournal of Physical Chemistry C
Issue number25
Early online date8 Jun 2011
Publication statusPublished - 30 Jun 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry


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