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First-principles study of piezoelectricity in tetragonal PbTiO 3 and PbZr 1 / 2 Ti 1 / 2 O 3

First-principles study of piezoelectricity in tetragonal PbTiO 3 and PbZr 1 / 2 Ti 1 / 2 O 3 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 PbTiO 3 (PT), and two chemically ordered PbZr 1 / 2 Ti 1 / 2 O 3 (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 e 33 piezoelectric stress modulus in PZT 50/50. While theoretical piezoelectric stress moduli of PT, 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, computed proper moduli of bulk crystalline PZT, e 33 ( P 4 mm ) = 4.81 C / m 2 and e 33 ( I 4 mm ) = 3.60 C / m 2 , differ significantly from low-temperature experimental moduli of polycrystalline samples. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

First-principles study of piezoelectricity in tetragonal PbTiO 3 and PbZr 1 / 2 Ti 1 / 2 O 3

Sághi-Szabó, Gotthard; Cohen, Ronald E
Physical Review B , Volume 59 (20) – May 15, 1999
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Publisher
American Physical Society (APS)
Copyright
Copyright © 1999 The American Physical Society
ISSN
1095-3795
DOI
10.1103/PhysRevB.59.12771
Publisher site
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Abstract

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 PbTiO 3 (PT), and two chemically ordered PbZr 1 / 2 Ti 1 / 2 O 3 (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 e 33 piezoelectric stress modulus in PZT 50/50. While theoretical piezoelectric stress moduli of PT, 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, computed proper moduli of bulk crystalline PZT, e 33 ( P 4 mm ) = 4.81 C / m 2 and e 33 ( I 4 mm ) = 3.60 C / m 2 , differ significantly from low-temperature experimental moduli of polycrystalline samples.

Journal

Physical Review B – American Physical Society (APS)

Published: May 15, 1999

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