Dataset on the piezo-spectroscopic behaviour of hydroxylapatite: Effect of mechanical stress on the Raman and Infrared vibrational bands from ab initio quantum mechanical simulations.

This article reports data on the vibrational (Raman and Infrared) behavior of hydroxylapatite [OHAp, Ca ₁₀ (PO ₄ ) ₆ (OH) ₂ , space group P 6 ₃ ] under mechanical stress, which were discussed in details in the work of Ulian and Valdrè (2017) [1]. The dataset has been obtained by ab initio quantum mechanical means, by employing Density Functional Theory methods, in particular the B3LYP hybrid functional, all-electron Gaussian-type orbitals basis sets and a correction to take into account the effects of dispersive forces.