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Origin of the tetragonal-to-hexagonal phase transitions in Fe-doped BaTiO$_3$
Based on detailed first-principles calculations, we investigate the tetragonal-to-hexagonal phase transition in Fe-doped BaTiO$_3$. Free energy calculations confirm a crossover from the tetragonal to hexagonal phases at 2.7--6\% Fe on cooling from the sintering temperature, in agreement with experim
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