Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 12343-12349 |
| Seitenumfang | 7 |
| Fachzeitschrift | Journal of Physical Chemistry C |
| Jahrgang | 115 |
| Ausgabenummer | 25 |
| Publikationsstatus | Veröffentlicht - 30 Juni 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 Sachgebiete
- Werkstoffwissenschaften (insg.)
- Elektronische, optische und magnetische Materialien
- Energie (insg.)
- Allgemeine Energie
- Chemie (insg.)
- Physikalische und Theoretische Chemie
- Werkstoffwissenschaften (insg.)
- Oberflächen, Beschichtungen und Folien
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in: Journal of Physical Chemistry C, Jahrgang 115, Nr. 25, 30.06.2011, S. 12343-12349.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › 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 -