Ionic conductivity of Li2B4O7

Mazharul M. Islam, Thomas Bredow, Christian Minot

Research output: Contribution to journalArticlepeer-review

25 Citations (SciVal)


The formation and mobility of Li point defects in Li2B 4O7 are investigated theoretically with periodic quantum chemical calculations. 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. The activation energy for the movement of a Li+ ion along the (001) direction is calculated. It is observed that Li+ ion migrates through a one-dimensional channel formed by the five-vertex lithium-oxygen (LiO5) polyhedra. The calculated activation energies are in excellent accord with experiment.

Original languageEnglish
Pages (from-to)17518-17523
Number of pages6
JournalJournal of Physical Chemistry B
Issue number35
Early online date15 Aug 2006
Publication statusPublished - 1 Sept 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


Dive into the research topics of 'Ionic conductivity of Li2B4O7'. Together they form a unique fingerprint.

Cite this