Piezoelectricity and pyroelectricity in hydroxyapatite

The results are based on the first principle modeling and calculations of hydroxyapatite (HAP) nanostructures, especially in ordered hexagonal phase. HAP structures were studied using Local Density Approximation (LDA) method with calculations of Density of States (DOS) and molecular modeling by Hype...

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Bibliographic Details
Published in:Ferroelectrics 2019-03, Vol.541 (1), p.25-29
Main Author: Bystrov, V. S.
Format: Article
Language:English
Subjects:
Density of states
Experimental data
First principles
Hexagonal phase
Hydroxyapatite
Mathematical analysis
modeling
Modelling
piezoelectric coefficients
Piezoelectricity
pyroelectric coefficients
Pyroelectricity
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Summary:The results are based on the first principle modeling and calculations of hydroxyapatite (HAP) nanostructures, especially in ordered hexagonal phase. HAP structures were studied using Local Density Approximation (LDA) method with calculations of Density of States (DOS) and molecular modeling by HyperChem. Computed data show that monoclinic and hexagonal phases can coexist, especially in the ordered states. Calculated piezoelectric coefficient for hexagonal phase d 33 ∼6.4 pm/V is consistent with previously obtained value for monoclinic HAP (15.7 pm/V) and experimental data. The estimated pyroelectric coefficient at the order of γ ∼ 10-100 μC/(m 2 K) is also in line with experimental data.
ISSN:0015-0193
1563-5112
DOI:10.1080/00150193.2019.1574638