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: firstname.lastname@example.org
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
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