https://doi.org/10.1051/epjap/2015150301
Electronic, vibrational and thermodynamic properties of Ca10(AsO4)6(OH)2: first principles study
1
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: gaotao@scu.edu.cn
Received:
11
June
2015
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
