Abstract
The results are based on DFT calculations of hydroxyapatite (HAp) structures, pristine and defective, determined by various defects formed by oxygen vacancy depending on the charged states. Ordered hexagonal and monoclinic HAp phases have polarization, while disordered ones do not. These ferroelectric properties are determined by orientation of OH dipoles and cause the piezoelectric and pyroelectric phenomena in such HAp structures. Optical properties of defected HAp are mainly determined by various types of oxygen vacancy defects and can be manifested in the absorption and photocatalysis under ultraviolet illumination.
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