Properties of hydroxyapatite with various substitutions: specific effects of Mg/Ca substitution in different Ca1 and Ca2 positions.

Hydroxyapatite (HAP) structures with cationic substitutions are studied. Paper presents results obtained using DFT calculations for Mg/Ca substitutions in HAP depending on Mg concentration. Data obtained showed agreement with the experiment: the lattice parameters decreased with increase in Mg concentration. A symmetry violation was found upon the Mg/Ca substitution in the Ca2 position compared to the Ca1 position, due to OH distortion and the Mg-O pair shift relative to OH channel axis. The change in piezoelectric coefficients upon these Mg/Ca2 substitutions was higher by a factor of 1.5 than those of Mg/Ca1. The corresponding changes was in the IR spectrum. [ABSTRACT FROM AUTHOR]