First-Principles Study of Piezoelectricity in
G Saghi-Szabo, RE Cohen, H Krakauer - Physical Review Letters, 1998 - APS
G Saghi-Szabo, RE Cohen, H Krakauer
Physical Review Letters, 1998•APSThe first self-consistent computations of piezoelectricity in a ferroelectric are presented. Bulk
spontaneous polarization, dynamical charges (Z*), and the full piezoelectric stress tensor of
PbTiO 3 were determined from ground-state Berry's phase calculations using the all-electron
linearized augmented plane wave method. Both the proper and total piezoelectric moduli
were computed and were found to be significantly different. The theoretical piezoelectric
stress moduli, e 15= 3.15 C/m 2, e 31=− 0.93 C/m 2, and e 33= 3.23 C/m 2, agree well with …
spontaneous polarization, dynamical charges (Z*), and the full piezoelectric stress tensor of
PbTiO 3 were determined from ground-state Berry's phase calculations using the all-electron
linearized augmented plane wave method. Both the proper and total piezoelectric moduli
were computed and were found to be significantly different. The theoretical piezoelectric
stress moduli, e 15= 3.15 C/m 2, e 31=− 0.93 C/m 2, and e 33= 3.23 C/m 2, agree well with …
Abstract
The first self-consistent computations of piezoelectricity in a ferroelectric are presented. Bulk spontaneous polarization, dynamical charges (Z*), and the full piezoelectric stress tensor of PbTiO 3 were determined from ground-state Berry's phase calculations using the all-electron linearized augmented plane wave method. Both the proper and total piezoelectric moduli were computed and were found to be significantly different. The theoretical piezoelectric stress moduli, e 15= 3.15 C/m 2, e 31=− 0.93 C/m 2, and e 33= 3.23 C/m 2, agree well with single crystal experimental data.
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