Ferroelectric polarization of hydroxyapatite from density functional theory

Shunbo Hu, Fanhao Jia, Cornelia Marinescu, Fanica Cimpoesu, Yuting Qi, Yongxue Tao, Alessandro Stroppa, Wei Ren
2017 RSC Advances  
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).
doi:10.1039/c7ra01900a fatcat:ftqkxrwjuzeqtczbrq44zw22yq