Eur. Phys. J. Appl. Phys.
Volume 72, Number 3, December 2015
|Number of page(s)||7|
|Section||Biophysics and Biosensors|
|Published online||01 December 2015|
Electronic, vibrational and thermodynamic properties of Ca10(AsO4)6(OH)2: first principles study
Institute of Atomic and Molecular Physics, Sichuan University, 610065
Chengdu, P.R. China
2 Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, 610064 Chengdu, P.R. China
3 Science and Technology on Surface Physics and Chemistry Laboratory, 621907 Mianyang, P.R. China
a e-mail: email@example.com
Revised: 15 September 2015
Accepted: 15 October 2015
Published online: 1 December 2015
The electronic, vibrational and thermodynamic properties of johnbaumite (AHAP Ca10(AsO4)6(OH)2) have been performed by First principles approach. AHAP is an indirect band-gap material of 3.98 eV. The calculated phonon dispersion indicates that AHAP is stable. For AHAP, the optical vibrational modes at the Γ-point are assigned: 21E1 + 19A + 22E2 + 24B, and the frequencies agree well with available experimental data. The largest LO-TO phonon frequency splitting occurs at A mode (770.2 cm-1 to 807.6 cm-1). Finally, the thermodynamic properties of AHAP are predicted.
© EDP Sciences, 2015
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.