Details
| Original language | English |
|---|---|
| Pages (from-to) | 3120-3124 |
| Number of pages | 5 |
| Journal | Journal of Physical Chemistry Letters |
| Volume | 3 |
| Issue number | 21 |
| Publication status | Published - 1 Nov 2012 |
Abstract
Magnetic, structural, and defect properties of lithium vanadium hexafluoride (α-Li 3VF 6) are investigated theoretically with periodic quantum chemical methods. It is found that the ferromagnetic phase is more stable than the antiferromagnetic phase. The crystal structure contains three inequivalent Li sites (Li(1), Li(2), and Li(3)), where Li(1) occupies the middle position of the triplet Li(2)-Li(1)-Li(3). The calculated Li vacancy formation energies show that vacancy formation is preferred for the Li(1) and Li(3) sites compared to the Li(2) position. The Li exchange processes between Li(1) → Li(3), Li(1) → Li(2), and Li(2) → Li(3) are studied by calculating the Li + migration between these sites using the climbing-image nudged elastic band approach. It is observed that Li exchange in α-Li 3VF 6 may take place in the following order: Li(1) → Li(3) > (Li(1) → Li(2) > Li(2) → Li(3). This is in agreement with recently published results obtained from 1D and 2D 6Li exchange nuclear magnetic resonance spectroscopy.
ASJC Scopus subject areas
- Materials Science(all)
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Physical Chemistry Letters, Vol. 3, No. 21, 01.11.2012, p. 3120-3124.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Insights into Li + migration pathways in α-Li 3VF 6
T2 - A first-principles investigation
AU - Islam, Mazharul M.
AU - Wilkening, Martin
AU - Heitjans, Paul
AU - Bredow, Thomas
PY - 2012/11/1
Y1 - 2012/11/1
N2 - Magnetic, structural, and defect properties of lithium vanadium hexafluoride (α-Li 3VF 6) are investigated theoretically with periodic quantum chemical methods. It is found that the ferromagnetic phase is more stable than the antiferromagnetic phase. The crystal structure contains three inequivalent Li sites (Li(1), Li(2), and Li(3)), where Li(1) occupies the middle position of the triplet Li(2)-Li(1)-Li(3). The calculated Li vacancy formation energies show that vacancy formation is preferred for the Li(1) and Li(3) sites compared to the Li(2) position. The Li exchange processes between Li(1) → Li(3), Li(1) → Li(2), and Li(2) → Li(3) are studied by calculating the Li + migration between these sites using the climbing-image nudged elastic band approach. It is observed that Li exchange in α-Li 3VF 6 may take place in the following order: Li(1) → Li(3) > (Li(1) → Li(2) > Li(2) → Li(3). This is in agreement with recently published results obtained from 1D and 2D 6Li exchange nuclear magnetic resonance spectroscopy.
AB - Magnetic, structural, and defect properties of lithium vanadium hexafluoride (α-Li 3VF 6) are investigated theoretically with periodic quantum chemical methods. It is found that the ferromagnetic phase is more stable than the antiferromagnetic phase. The crystal structure contains three inequivalent Li sites (Li(1), Li(2), and Li(3)), where Li(1) occupies the middle position of the triplet Li(2)-Li(1)-Li(3). The calculated Li vacancy formation energies show that vacancy formation is preferred for the Li(1) and Li(3) sites compared to the Li(2) position. The Li exchange processes between Li(1) → Li(3), Li(1) → Li(2), and Li(2) → Li(3) are studied by calculating the Li + migration between these sites using the climbing-image nudged elastic band approach. It is observed that Li exchange in α-Li 3VF 6 may take place in the following order: Li(1) → Li(3) > (Li(1) → Li(2) > Li(2) → Li(3). This is in agreement with recently published results obtained from 1D and 2D 6Li exchange nuclear magnetic resonance spectroscopy.
UR - http://www.scopus.com/inward/record.url?scp=84868121889&partnerID=8YFLogxK
U2 - 10.1021/jz3014198
DO - 10.1021/jz3014198
M3 - Article
AN - SCOPUS:84868121889
VL - 3
SP - 3120
EP - 3124
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
SN - 1948-7185
IS - 21
ER -