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

Mazharul M. Islam, Thomas Bredow, Paul Heitjans

Research output: Contribution to journalArticlepeer-review

14 Citations (SciVal)

Abstract

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
Volume115
Issue number25
Early online date8 Jun 2011
DOIs
Publication statusPublished - 30 Jun 2011

ASJC Scopus subject areas

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

Fingerprint

Dive into the research topics of 'Formation and mobility of Li point defects in LiBO2: A first-principles investigation'. Together they form a unique fingerprint.

Cite this