Electronic Origin of Defect States in Fe-Doped LiNbO₃ Ferroelectrics

Table 1

Parameters of the electronic band structures at the point calculated for the -LiNbO₃ cell within the LSDA + approach with various terms of Fe-3d (the value of Nb-4d is fixed to be 3 eV). The value of band gap () accords with the energy difference between the CBM and the VBM.

(eV)	(eV)	(eV)	(eV)
2	3.46	1.04	2.42
4	3.51	1.60	1.91
6	3.52	2.30	1.22
8	3.52	2.99	0.53
Experiment			—

Conduction band maximum.
Valence band maximum.
Reference [44].
The onset energy of the optical absorption in -LiNbO₃ [42].