Abstract
The electronic, structural, and piezoelectric properties of perovskite BiFe1-xCoxO3 (BFCO) have been investigated using a first-principles calculation with optimized structures. Our calculated results show that the most stable structure changes from rhombohedral to monoclinic to tetragonal as x increases and that piezoelectric constants show maximums at the rhombohedral structure. These results are qualitatively in good agreement with the experimental results. However, even with the randomness of Fe and Co atoms, the piezoelectric constants do not show maximums at the monoclinic structure. This result suggests that the morphotropic phase boundary (MPB) does not appear in BFCO owing to a much larger c/a ratio in monoclinic and tetragonal structures.
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