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

fYear

2013

fDate

21-25 July 2013

Firstpage

100

Lastpage

103

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;

fLanguage

English

Publisher

ieee

Conference_Titel

Applications of Ferroelectric and Workshop on the Piezoresponse Force Microscopy (ISAF/PFM), 2013 IEEE International Symposium on the

Conference_Location

Prague

Type

conf

DOI

10.1109/ISAF.2013.6748702

Filename

6748702