Abstract
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 d33 ∼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/(m2K) is also in line with experimental data.
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