【摘 要】
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First-principles density functional perturbation calculations are employed to study the dielectric and piezoelectric properties of strained tetragonal PbTi03. L
【机 构】
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Institute for Computational Materials Science, School of Physics and Electronics, Henan University,
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First-principles density functional perturbation calculations are employed to study the dielectric and piezoelectric properties of strained tetragonal PbTi03. Lattice distortion, static dielectric constant, Bo effective charge, zone-centre phonons, and piezoelectric constant are obtained. For the strained tetragonal Pb TiO3, we obtain a giant static dielectric constant (3600) under a strain 0.77%. Moreover, the calculated piezoelectric constant e15 of strained PbTiO3 reaches about 203 C/m2 which is about 20 times of that of unstrained system. The giant static dielectric constant is mainly due to the softening of the lowest-frequency phonon mode and the reduce of Ti-O bond length. This work demonstrates a route to a giant static dielectrics for electrically microwave and other devices.
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