Ferroelectric properties of BaZrO3/PbZrO3 and SrZrO3/PbZrO3 superlattices: An ab-initio study

Nabil Al-Aqtash; Ahmad Alsaad; Renat Sabirianov

doi:10.1063/1.4893300

Ferroelectric properties of BaZrO₃/PbZrO₃ and SrZrO₃/PbZrO₃ superlattices: An ab-initio study

Nabil Al-Aqtash, Ahmad Alsaad, Renat Sabirianov

Physics

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

Ferroelectric properties of tetragonal (BaZrO₃) ₁/(PbZrO₃)_n and (SrZrO₃) ₁/(PbZrO₃)_n superlattices are studied as the ratio of PbZrO₃ was changed (n = 1-3) in the superlattices using density functional theory (DFT) method as well as an electrostatic model. We show that PbZrO₃ - an antiferroelectric in bulk displays ferroelectric behavior in the superlattices combined with the paraelectric cubic (BaZrO₃) or (SrZrO₃). The electrostatic model and the DFT calculations show that the polarization and the tetragonality (c/a ratio) are reduced in the BaZrO₃/PbZrO₃ and SrZrO₃/ PbZrO₃ superlattices with respect to the bulk tetragonal PbZrO ₃. Moreover, the polarization and the tetragonality of superlattices increase with increasing the fraction of PbZrO₃ in superlattices. The estimated polarization of the (BaZrO₃)₁/(PbZrO ₃)₁ superlattice is (36.21 μ C/cm²), while it is (56.82 μ C/cm²) for the (BaZrO₃) ₁/(PbZrO₃)₃ superlattice. The estimated polarization of the (SrZrO₃)₁/(PbZrO₃) ₁ superlattice is (55.28 μ C/cm²), while it is (64.86 μ C/cm²) for the (SrZrO₃)₁/(PbZrO ₃)₃ superlattice. These ferroelectric superlattices have good lattice matching with many Heusler alloys and they could be very useful as ferroelectric substrates to these systems.

Original language	English (US)
Article number	074112
Journal	Journal of Applied Physics
Volume	116
Issue number	7
DOIs	https://doi.org/10.1063/1.4893300
State	Published - Aug 21 2014

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General Physics and Astronomy

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@article{cda8a248a9b2499091e26d5eb1826771,

title = "Ferroelectric properties of BaZrO3/PbZrO3 and SrZrO3/PbZrO3 superlattices: An ab-initio study",

abstract = "Ferroelectric properties of tetragonal (BaZrO3) 1/(PbZrO3)n and (SrZrO3) 1/(PbZrO3)n superlattices are studied as the ratio of PbZrO3 was changed (n = 1-3) in the superlattices using density functional theory (DFT) method as well as an electrostatic model. We show that PbZrO3 - an antiferroelectric in bulk displays ferroelectric behavior in the superlattices combined with the paraelectric cubic (BaZrO3) or (SrZrO3). The electrostatic model and the DFT calculations show that the polarization and the tetragonality (c/a ratio) are reduced in the BaZrO3/PbZrO3 and SrZrO3/ PbZrO3 superlattices with respect to the bulk tetragonal PbZrO 3. Moreover, the polarization and the tetragonality of superlattices increase with increasing the fraction of PbZrO3 in superlattices. The estimated polarization of the (BaZrO3)1/(PbZrO 3)1 superlattice is (36.21 μ C/cm2), while it is (56.82 μ C/cm2) for the (BaZrO3) 1/(PbZrO3)3 superlattice. The estimated polarization of the (SrZrO3)1/(PbZrO3) 1 superlattice is (55.28 μ C/cm2), while it is (64.86 μ C/cm2) for the (SrZrO3)1/(PbZrO 3)3 superlattice. These ferroelectric superlattices have good lattice matching with many Heusler alloys and they could be very useful as ferroelectric substrates to these systems.",

author = "Nabil Al-Aqtash and Ahmad Alsaad and Renat Sabirianov",

year = "2014",

month = aug,

day = "21",

doi = "10.1063/1.4893300",

language = "English (US)",

volume = "116",

journal = "Journal of Applied Physics",

issn = "0021-8979",

publisher = "American Institute of Physics",

number = "7",

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TY - JOUR

T1 - Ferroelectric properties of BaZrO3/PbZrO3 and SrZrO3/PbZrO3 superlattices

T2 - An ab-initio study

AU - Al-Aqtash, Nabil

AU - Alsaad, Ahmad

AU - Sabirianov, Renat

PY - 2014/8/21

Y1 - 2014/8/21

N2 - Ferroelectric properties of tetragonal (BaZrO3) 1/(PbZrO3)n and (SrZrO3) 1/(PbZrO3)n superlattices are studied as the ratio of PbZrO3 was changed (n = 1-3) in the superlattices using density functional theory (DFT) method as well as an electrostatic model. We show that PbZrO3 - an antiferroelectric in bulk displays ferroelectric behavior in the superlattices combined with the paraelectric cubic (BaZrO3) or (SrZrO3). The electrostatic model and the DFT calculations show that the polarization and the tetragonality (c/a ratio) are reduced in the BaZrO3/PbZrO3 and SrZrO3/ PbZrO3 superlattices with respect to the bulk tetragonal PbZrO 3. Moreover, the polarization and the tetragonality of superlattices increase with increasing the fraction of PbZrO3 in superlattices. The estimated polarization of the (BaZrO3)1/(PbZrO 3)1 superlattice is (36.21 μ C/cm2), while it is (56.82 μ C/cm2) for the (BaZrO3) 1/(PbZrO3)3 superlattice. The estimated polarization of the (SrZrO3)1/(PbZrO3) 1 superlattice is (55.28 μ C/cm2), while it is (64.86 μ C/cm2) for the (SrZrO3)1/(PbZrO 3)3 superlattice. These ferroelectric superlattices have good lattice matching with many Heusler alloys and they could be very useful as ferroelectric substrates to these systems.

AB - Ferroelectric properties of tetragonal (BaZrO3) 1/(PbZrO3)n and (SrZrO3) 1/(PbZrO3)n superlattices are studied as the ratio of PbZrO3 was changed (n = 1-3) in the superlattices using density functional theory (DFT) method as well as an electrostatic model. We show that PbZrO3 - an antiferroelectric in bulk displays ferroelectric behavior in the superlattices combined with the paraelectric cubic (BaZrO3) or (SrZrO3). The electrostatic model and the DFT calculations show that the polarization and the tetragonality (c/a ratio) are reduced in the BaZrO3/PbZrO3 and SrZrO3/ PbZrO3 superlattices with respect to the bulk tetragonal PbZrO 3. Moreover, the polarization and the tetragonality of superlattices increase with increasing the fraction of PbZrO3 in superlattices. The estimated polarization of the (BaZrO3)1/(PbZrO 3)1 superlattice is (36.21 μ C/cm2), while it is (56.82 μ C/cm2) for the (BaZrO3) 1/(PbZrO3)3 superlattice. The estimated polarization of the (SrZrO3)1/(PbZrO3) 1 superlattice is (55.28 μ C/cm2), while it is (64.86 μ C/cm2) for the (SrZrO3)1/(PbZrO 3)3 superlattice. These ferroelectric superlattices have good lattice matching with many Heusler alloys and they could be very useful as ferroelectric substrates to these systems.

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DO - 10.1063/1.4893300

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JO - Journal of Applied Physics

JF - Journal of Applied Physics

IS - 7

M1 - 074112

ER -

Ferroelectric properties of BaZrO₃/PbZrO₃ and SrZrO₃/PbZrO₃ superlattices: An ab-initio study

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