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

Table 4

Solution energy of intrinsic disorder in hydroxyapatite (eV/defect).

Type	Site	Defect equation	Solution energy
Frenkel	Ca		3.75
	P		16.38
	O		4.46
	OH		6.99
Schottky	Total		4.77
	Ca		3.14
	P		8.01
Anti-Schottky	Total		7.65
Schemes (i)	Ca		−0.71
Schemes (ii)	Ca		38.62