Another model of the design of hydroxyapatite (HAP) has been created, which incorporates imperfections of the oxygen opportunity and hydroxyl bunch opening sorts. The model had the option to clarify the adjustment of the HAP’s optical qualities as well as the interaction behind its photocatalytic action. The new information and results got permit us to change the optical properties of HAP (by presenting the necessary kind of deformities) and control the photocatalytic movement of HAP, which is basic for some pragmatic applications (in the cleaning the climate, including the water from destructive pollutions and parts, in the compound photocatalytic combination, in the antimicrobial treatment, and so forth). The model depends on a couple of new ways to deal with managing thickness useful hypothesis (DFT), including the consolidated utilization of different half breed and trade relationship functionals, as well as the Coulomb safeguarding of the imperfection charge, taking into consideration more exact and correct assurance of assistant, optical, and different properties of HAP materials.