Study of polar and electrical properties of Hydroxyapatite: Modeling and data analysis

The results are based on the first principal modeling and calculations for HAP nanostructures as native as well surface modified, charged and having various defects (H and OH vacancies, H inter-nodes). HAP structures were studied using Local Density Approximation (LDA) method with calculations of Density of States (DOS) allow us analyzes the experimental work function data. Molecular modeling by HyperChem is confirmed by photo-electron monochromatic measurements up 6.5 eV and photo-luminescence data from synchrotron DESY experimental data up 30 eV values. Brief analysis of the influence of heating, microwave radiation, hydrogenation, x-rays and synchrotron radiation on Hydroxyapatite (HAP) surface is presented in this work. New data of the structure of hydroxyapatite are obtained.