Born Effective Charges and Piezoelectric Coefficients of BiXO3

概要

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We have calculated the Born effective charges and piezoelectric coefficients of BiXO3 in various crystals by first-principles methods. Results suggest that there is a difference between the tetragonal and the rhombohedral phases in the electric state in BiXO3, and the covalency between the bismuth and surrounding oxygen of the rhombohedral phase is stronger than that of the tetragonal phase. The calculated Born effective charges and piezoelectric coefficients suggest that the covalency between bismuth and oxygen is important for the piezoelectric response in the rhomboherdal phase, but in the tetragonal phase, the covalency between the B-site cation and oxygen is important for the piezoelectric response. In the $R3c$ symmetry, the piezoelectric coefficients are largest, suggesting that the counter rotation of oxygen around the [111] direction in the $R3c$ symmetry is effective for the hybridization between bismuth and oxygen.
Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
2009-09-25