Title :
Study of polar and electrical properties of Hydroxyapatite: Modeling and data analysis
Author :
Bystrova, Anna ; Dekhtyar, Yuri ; Sapronova, Alla ; Bystrov, V.S. ; Pullar, R.C. ; Hosseini, Elham ; Kholkin, A.L. ; Bdikin, I. ; Kopyl, S. ; Popov, Anton
Author_Institution :
Biomed. Eng. & Nanotechn. Inst., Riga Tech. Univ. (RTU), Riga, Latvia
Abstract :
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.
Keywords :
X-ray effects; ab initio calculations; bioceramics; calcium compounds; density functional theory; electronic density of states; heat treatment; hydrogenation; nanostructured materials; photoluminescence; surface treatment; vacancies (crystal); Ca10(PO4)6(OH)2; DOS; H inter-nodes; H vacancies; HyperChem; LDA; OH vacancies; X-ray radiation; data analysis; density-of-states; electrical properties; first principal modeling; function data; heating; hydrogenation; hydroxyapatite nanostructures; hydroxyapatite surface; local density approximation; microwave radiation; molecular modeling; photoelectron monochromatic measurements; photoluminescence data; polar properties; surface modification; synchrotron DESY; synchrotron radiation; Atomic measurements; Biomedical measurement; Electromagnetic heating; Microwave devices; Q measurement; Synchrotrons; DOS; defects: vacancies and inter-nodes; hydroxyapatite; modeling; photo-luminescence; work function;
Conference_Titel :
Applications of Ferroelectric and Workshop on the Piezoresponse Force Microscopy (ISAF/PFM), 2013 IEEE International Symposium on the
Conference_Location :
Prague
DOI :
10.1109/ISAF.2013.6748702
