Details
| Original language | English |
|---|---|
| Pages (from-to) | 461-466 |
| Number of pages | 6 |
| Journal | European Physical Journal B |
| Volume | 42 |
| Issue number | 4 |
| Publication status | Published - 18 Jan 2005 |
Abstract
The results of calculations of the phonon dispersion, the vibrational density of states and the heat capacity of lithium tetraborate and lithium triborate crystals are presented. They are obtained in the framework of a potential model that takes into account the non-equivalence of boron atoms in different structural positions (BO3 and BO4 units). A symmetry analysis of the phonon modes at Γ point was performed, and calculated frequencies are compared to experimental spectra. Analysis of Li contributions to the vibrational density of states reveals that the Li-O bonds in both crystals are relatively weak. This is in line with the experimentally observed high mobility of lithium ions at high temperatures. A good agreement between calculated and measured heat capacities from the literature was obtained.
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Physics and Astronomy(all)
- Condensed Matter Physics
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In: European Physical Journal B, Vol. 42, No. 4, 18.01.2005, p. 461-466.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Phonon spectra and heat capacity of Li2B4O 7 and LiB3O5 crystals
AU - Maslyuk, V. V.
AU - Bredow, Thomas
AU - Pfnür, Herbert
PY - 2005/1/18
Y1 - 2005/1/18
N2 - The results of calculations of the phonon dispersion, the vibrational density of states and the heat capacity of lithium tetraborate and lithium triborate crystals are presented. They are obtained in the framework of a potential model that takes into account the non-equivalence of boron atoms in different structural positions (BO3 and BO4 units). A symmetry analysis of the phonon modes at Γ point was performed, and calculated frequencies are compared to experimental spectra. Analysis of Li contributions to the vibrational density of states reveals that the Li-O bonds in both crystals are relatively weak. This is in line with the experimentally observed high mobility of lithium ions at high temperatures. A good agreement between calculated and measured heat capacities from the literature was obtained.
AB - The results of calculations of the phonon dispersion, the vibrational density of states and the heat capacity of lithium tetraborate and lithium triborate crystals are presented. They are obtained in the framework of a potential model that takes into account the non-equivalence of boron atoms in different structural positions (BO3 and BO4 units). A symmetry analysis of the phonon modes at Γ point was performed, and calculated frequencies are compared to experimental spectra. Analysis of Li contributions to the vibrational density of states reveals that the Li-O bonds in both crystals are relatively weak. This is in line with the experimentally observed high mobility of lithium ions at high temperatures. A good agreement between calculated and measured heat capacities from the literature was obtained.
UR - http://www.scopus.com/inward/record.url?scp=12344250481&partnerID=8YFLogxK
U2 - 10.1140/epjb/e2005-00003-1
DO - 10.1140/epjb/e2005-00003-1
M3 - Article
AN - SCOPUS:12344250481
VL - 42
SP - 461
EP - 466
JO - European Physical Journal B
JF - European Physical Journal B
SN - 1434-6028
IS - 4
ER -