Ferroelectric polarization of hydroxyapatite from density functional theory
Author:
Affiliation:
1. Department of Physics
2. International Center of Quantum and Molecular Structures
3. Shanghai University
4. Shanghai 200444
5. China
6. Institute of Physical Chemistry “Ilie Murgulescu”
7. Bucharest 060021
8. Romania
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).
Funder
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemical Engineering,General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2017/RA/C7RA01900A
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