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The structural and physical properties of hydroxyapatite with the substitutions of Sr/Ca were studied by density functional theory calculations using Quantum ESPRESSO. The calculation of the lattice constants upon substitution of Sr/Ca in HAP was compared with the experimental data and showed similar increase in these parameters after the Sr/Ca substitutions. The changes in the band gap  ΔEg  and the electron work function  Δϕ  after Sr/Ca substitutions were estimated. The changes in the polarization and piezoelectric properties upon Sr/Ca substitution were calculated using the new quantum-chemical semi-empirical PM7, PM6-D3H4 (MOPAC) calculations.

Structural and physical properties of hydroxyapatite modified by Sr/Ca substitutions