Structural and physical properties of Sr/Ca and Mg/Ca substituted hydroxyapatite: modeling and experiments

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 E_g, 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.

Keywords:

• Hydroxyapatite
• substitutions
• structural changes
• band gap
• piezoelectric coefficients
• density functional theory
• modeling

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.

Additional information

Funding

The work was supported by the Russian Science Foundation (RSF), grant No. 21-12-00251.