Enhancement of piezoelectricity in a mixed ferroelectric
Abstract
We use first-principles density-functional total energy and polarization calculations to calculate the piezoelectric tensor at zero temperature for both cubic and simple tetragonal ordered supercells of Pb3GeTe4. The largest piezoelectric coefficient for the tetragonal configuration is enhanced by a factor of about three with respect to that of the cubic configuration. This can be attributed to both the larger strain-induced motion of cations relative to anions and higher Born effective charges in the tetragonal case. A normal mode decomposition shows that both cation ordering and local relaxation weaken the ferroelectric instability, enhancing piezoelectricity.
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