Research Article
Electronic Origin of Defect States in Fe-Doped LiNbO3 Ferroelectrics
Table 2
Parameters of the electronic band structures at the point calculated for the -LiNbO3 cell within the LSDA + approach with various terms of Nb-4d (the value of Fe-3d is fixed to be 4 eV). The value of band gap () accords with the energy difference between the CBM and the VBM.