Density functional theory demonstrates orientation effects in the Raman spectra of hydroxy‐ and carbonated apatite

Raman spectroscopy is widely used to examine the carbonate content within bone apatite, but spectra are also sensitive orientation effects between polarisation of incoming laser light and sample orientation. This may lead discrepancies when using evaluate as extent crystal organisation can change depending on type bone, age, presence mineralisation disorders in organism. It experimentally very challenging effect individual crystals. Therefore, we have density functional theory apatitic materials. We examined hydroxyapatite three different types carbonated apatite: A-type where ion substitutes two OH groups unit cell, B-type co-substitution occurs a phosphate position Na+ for Ca2+ maintain charge balance, AB-type sits both A-site B-site. Our simulations show that group has strong dependence, consistent with previous literature. In addition, bands structures predicted be dependent, maximum scattering efficiency configurations which parallel crystallographic axes material. The intensity changes not upon changing orientations thus an underestimation contents if insufficient sampling points during analysis.