首页> 外文会议>2013 IEEE International Symposium on the Applications of Ferroelectric and Workshop on the Piezoresponse Force Microscopy >Study of polar and electrical properties of Hydroxyapatite: Modeling and data analysis
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Study of polar and electrical properties of Hydroxyapatite: Modeling and data analysis

机译:羟基磷灰石的极性和电学特性研究:建模和数据分析

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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.
机译:结果基于天然和表面改性,带电且具有各种缺陷(H和OH空位,H节点间)的HAP纳米结构的第一原理建模和计算。使用局部密度近似(LDA)方法研究了HAP结构,并通过计算国家密度(DOS)来分析实验功函数数据。 HyperChem进行的分子建模可通过高达6.5 eV的光电子单色测量以及来自同步加速器DESY实验数据高达30 eV的光致发光数据来证实。本文简要分析了加热,微波辐射,氢化,X射线和同步辐射对羟基磷灰石(HAP)表面的影响。获得了羟基磷灰石结构的新数据。

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