Research Article
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.
| ā | Lattice parameters | ā | | | | | | |
| 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 |
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