Fig. 3: DFT calculations of charge density and DOS.
From: Enhanced electrocaloric effect in ferroelectric ceramics via defect dipole engineering
a, b Schematic illustration of (SmBȧ-LiBaʹ) defect dipole and the interaction of the defect dipole with the intrinsic (Ti4+-O2-) dipoles. Charge density of c BaTiO3 and d BT-(Sm,Li) calculated by DFT, respectively. Here, δ represents the average displacement of the Ti4+ ion from the center of the oxygen octahedra. e Total DOS and partial DOS of O, Ti for BaTiO3 and BT-(Sm,Li), respectively. The overlap degree of the Ti 3 d state with the primary O 2p valence bands (from the upper valence bands of −7 eV~0 eV to the bottom conduction bands of 2 eV~7 eV) represents the hybridization intensity of Ti-O bonds.
