Phonon Spectrum in Hydroxyapatite: Calculations and EPR Study at Low Temperatures

Timur Biktagirov; Marat Gafurov; Kamila Iskhakova; Georgy Mamin; Sergei Orlinskii

doi:10.1007/s10909-015-1419-2

Phonon Spectrum in Hydroxyapatite: Calculations and EPR Study at Low Temperatures

Materials Science 2016-01-11 v1

Authors: Timur Biktagirov , Marat Gafurov , Kamila Iskhakova , Georgy Mamin , Sergei Orlinskii

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Abstract

Density functional theory based calculations within the framework of the plane-wave pseudopotential approach are carried out to define the phonon spectrum of hydroxyapatite Ca10(PO4)6(OH)2 (HAp). It allows to describe the temperature dependence of the electronic spin-lattice relaxation time T1e of the radiation-induced stable radical NO32- in HAp, which was measured in X-band (9 GHz, magnetic field strength of 0.34 T) in the temperature range T = (10-300) K. It is shown that the temperature behavior of T1e at T > 20 K can be fitted via two phonon Raman type processes with the Debye temperature of 280 K evaluated from the phonon spectrum.

Keywords

phonon spectrum hydroxyapatite density functional theory electron spin-lattice relaxation Debye temperature EPR study Raman process

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@article{arxiv.1512.06328,
  title  = {Phonon Spectrum in Hydroxyapatite: Calculations and EPR Study at Low Temperatures},
  author = {Timur Biktagirov and Marat Gafurov and Kamila Iskhakova and Georgy Mamin and Sergei Orlinskii},
  journal= {arXiv preprint arXiv:1512.06328},
  year   = {2016}
}

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6 pages, 3 Figures

Phonon Spectrum in Hydroxyapatite: Calculations and EPR Study at Low Temperatures

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