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, Ca10(PO4)6(OH)2, space group P63] 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 me...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Elsevier
2018-06-01
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| Series: | Data in Brief |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352340918302403 |
| Summary: | This article reports data on the vibrational (Raman and Infrared) behavior of hydroxylapatite [OHAp, Ca10(PO4)6(OH)2, space group P63] 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. |
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| ISSN: | 2352-3409 |