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Density functional theory-based calculations within the framework of the plane-wave pseudopotential approach are carried out to define the phonon spectrum of hydroxyapatite $$\mathrm{Ca}_{10}(\mathrm{PO}_{4})_{6}(\mathrm{OH})_{2}$$ Ca 10 ( PO 4 ) 6 ( OH ) 2 (HAp). It allows to describe the temperature dependence of the electronic spin-lattice relaxation time $$\mathrm{T}_{1e}$$ T 1 e of the radiation-induced stable radical $$\mathrm{NO}_{3}^{2-}$$ NO 3 2 - 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 $$T_{1e}$$ T 1 e at $$T>$$ T > 20 K can be fitted via two-phonon Raman type processes with the Debye temperature $$\Theta _{\mathrm{D}} \approx 280\,{\mathrm{K}}$$ Θ D ≈ 280 K evaluated from the phonon spectrum.
Journal of Low Temperature Physics – Springer Journals
Published: Dec 17, 2015
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