Electronic Origin of Defect States in Fe-Doped LiNbO₃ Ferroelectrics

Figure 1

(a) Crystal structure around Fe²⁺ in the -LN cell after the geometrical optimization obtained by the DFT calculations and the electronic band structures of the (b) LN, (c) -LN, and (d) -LN cells.

(a)

(b) LiNbO₃ (LN)

(c) -LN

(d) -LN