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Colin L. Freeman, James A. Dawson, John H. Harding, Liu-Bin Ben and Derek C. Sinclair The Influence of A-Site Rare Earth Ion Size in Controlling the Curie Temperature of Ba1 − xRExTi1 − x/4O3 Advanced Functional Materials 23

Version of Record online: 10 SEP 2012 | DOI: 10.1002/adfm.201201705

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Computer simulations show that local relaxations around defect clusters explain the effect of rare-earth doping on the Curie temperature in BaTiO3. La and Gd induce similar relaxations, leading to distortion and tilting of the surrounding TiO6 octahedra. Larger distortions are observed for La, consistent with the greater lowering of the Curie temperature.

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