Abstract
The structural and physical properties of hydroxyapatite (HAP) with the substitution of Sr/Ca and Mg/Ca are studied. The changes in the HAP properties are studied by various methods of density functional theory calculations. The calculation of the lattice constants upon substitution of Sr/Ca in HAP compared with the experimental data shows similar increase in these parameters after substitution of Sr/Ca. The values of bulk modulus, band gap Eg, and the work function Δϕ before and after both substitutions of Sr/Ca and Mg/Ca are calculated. The changes in piezoelectric properties upon Mg/Ca substitution are obtained.
Acknowledgments
Authors express their gratitude for the opportunity to use in this study the equipment of the high-performance computing resources at Lomonosov Moscow State University.