Phys. Rev. B 59, 12771–12776 (1999)First-principles study of piezoelectricity in tetragonal PbTiO3 and PbZr1/2Ti1/2O3Received 14 September 1998; published in the issue dated 15 May 1999 The local orbital extension of the linearized augmented plane wave (LAPW+LO) method within the general gradient approximation was used to determine structural and ferroelectric properties of tetragonal PbTiO3 (PT), and two chemically ordered PbZr1/2Ti1/2O3 (PZT 50/50) phases, with B-site cations ordered along [001], and [111] directions. Stable ferroelectric ground states were found in all structures. Bulk spontaneous polarization, dynamical charges (Z*), and piezoelectric stress tensor elements were determined from ground-state Berry’s phase calculations. Ordering along the polar [001] direction was found to enhance the e33 piezoelectric stress modulus in PZT 50/50. While theoretical piezoelectric stress moduli of PT, e15=3.15 C/m2, e31=-0.93 C/m2, and e33=3.23 C/m2, agree well with single-crystal experimental data, computed proper moduli of bulk crystalline PZT, e33(P4mm)=4.81 C/m2 and e33(I4mm)=3.60 C/m2, differ significantly from low-temperature experimental moduli of polycrystalline samples. © 1999 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.59.12771
DOI:
10.1103/PhysRevB.59.12771
PACS:
71.10.-w, 77.22.Ej, 77.65.Bn, 77.80.-e
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