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The effect of Ti doping on the geometrical and electronic structures of FeF3·0.33H2O are systematically investigated by using the first principles calculations. We focused on TixFe1-xF3·0.33H2O systems, in which x is equal to 0, 0.08, 0.17 and 0.25, respectively. Different kinds of Ti dopant sites are checked and the most stable structure can be obtained by comparison of total energy. The crystal...
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