Details
| Original language | English |
|---|---|
| Pages (from-to) | 12343-12349 |
| Number of pages | 7 |
| Journal | Journal of Physical Chemistry C |
| Volume | 115 |
| Issue number | 25 |
| Publication status | Published - 30 Jun 2011 |
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.
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Energy(all)
- General Energy
- Chemistry(all)
- Physical and Theoretical Chemistry
- Materials Science(all)
- Surfaces, Coatings and Films
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: Journal of Physical Chemistry C, Vol. 115, No. 25, 30.06.2011, p. 12343-12349.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Formation and mobility of Li point defects in LiBO2
T2 - A first-principles investigation
AU - Islam, Mazharul M.
AU - Bredow, Thomas
AU - Heitjans, Paul
PY - 2011/6/30
Y1 - 2011/6/30
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=79959499335&partnerID=8YFLogxK
U2 - 10.1021/jp203045f
DO - 10.1021/jp203045f
M3 - Article
AN - SCOPUS:79959499335
VL - 115
SP - 12343
EP - 12349
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 25
ER -