Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite

Table 2

Lattice parameters (, and ) calculated in the present work compared to experimental and other theorical works.

	Lattice parameters
Present work	9.419	9.419	6.874	90.0	90.0	120.0
Tanaka et al. (Exp.) [12]	9.419	9.419	6.881	90.0	90.0	120.0
Mostafa and Brown (Theo.) [42]	9.412	9.412	6.853	90.0	90.0	120.0
de Leeuw (Theo.) [48]	9.563	9.563	6.832	90.0	90.0	120.0
Lee et al. (Theo.) [45]	9.528	9.528	6.607	90.0	90.0	120.0
Rabone and de Leeuw (Theo.) [46]	9.350	9.350	6.860	90.0	90.0	120.0
Hauptmann et al. (Theo.) [47]	9.455	9.455	6.901	90.0	90.0	120.0