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Issue 35, 2017, Issue in Progress
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Ferroelectric polarization of hydroxyapatite from density functional theory

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Abstract

The theoretical ferroelectric polarization of the low-temperature (monoclinic, P21) phase and the high-temperature (hexagonal, P63) phase of hydroxyapatite Ca10(PO4)6(OH)2 is calculated based on the density functional theory (DFT). In the monoclinic structure, the value of ferroelectric polarization is found to be 9.87 μC cm−2 along the [001] direction. In the hexagonal structure, the ferroelectric polarization is 7.05 μC cm−2 along the [001] direction. The main contribution to the electric polarization comes from ordered hydroxyl OH anions for both phases, although the inorganic Ca5(PO4)3 apatite framework also gives a non-negligible contribution. A detailed analysis of ferroelectric polarization and structural change of the hydroxyapatite is presented for a better understanding of this important biomaterial.

Graphical abstract: Ferroelectric polarization of hydroxyapatite from density functional theory

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Publication details

The article was received on 15 Feb 2017, accepted on 07 Apr 2017 and first published on 18 Apr 2017


Article type: Paper
DOI: 10.1039/C7RA01900A
Citation: RSC Adv., 2017,7, 21375-21379
  • Open access: Creative Commons BY license
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    Ferroelectric polarization of hydroxyapatite from density functional theory

    S. Hu, F. Jia, C. Marinescu, F. Cimpoesu, Y. Qi, Y. Tao, A. Stroppa and W. Ren, RSC Adv., 2017, 7, 21375
    DOI: 10.1039/C7RA01900A

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