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The energetics of La‐doping in BaTiO3 are reported for both (electronic) donor‐doping with the creation of Ti3+ cations and ionic doping with the creation of Ti vacancies. The experiments (for samples prepared in air) and simulations demonstrate that ionic doping is the preferred mechanism for all concentrations of La‐doping. The apparent disagreement with electrical conduction of these ionic doped...
The defect structures for Gd‐ and La‐doping on the A‐site of BaTiO3 with the creation of Ti vacancies are reported. The rare‐earth cations cluster together around the vacancy. The local relaxations caused by the defect cluster lead to distortion and tilting of nearby TiO6 octahedra and this is responsible for the lowering of the Curie temperature with increasing dopant concentration. Larger distortions...
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