Tunable oxygen vacancy configuration by strain engineering in perovskite ferroelectrics from first-principles study

Q. Yang; J. X. Cao; Y. C. Zhou; Y. Zhang; Y. Ma; X. J. Lou

doi:10.1063/1.4824215

Tunable oxygen vacancy configuration by strain engineering in perovskite ferroelectrics from first-principles study

Q. Yang
, J. X. Cao
, Y. C. Zhou
, Y. Zhang
, Y. Ma
, X. J. Lou

Frontier Institute of Science and Technology

XiangTan University

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

25 Scopus citations

Abstract

Comprehensive first-principle calculations indicate that the oxygen vacancy (V_O) configuration of a prototypical perovskite oxide PbTiO ₃ (PTO) can be tuned by strain engineering. Remarkably, we found that V_O located along the c axis (V_c), normally resulting in a polarization-harming tail-to-tail domain configuration in strain-free PTO (V c u d), can be readily tuned to a polarization-harmless head-to-tail domain configuration (V c s w) by applying an ab-biaxial compressive strain of 3. Also, V_O located in the ab-plane (V_ab), another type of polarization-harmless vacancy, can be stabilized by applying a compressive strain of 2.

Original language	English
Article number	142911
Journal	Applied Physics Letters
Volume	103
Issue number	14
DOIs	https://doi.org/10.1063/1.4824215
State	Published - 30 Sep 2013

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abstract = "Comprehensive first-principle calculations indicate that the oxygen vacancy (VO) configuration of a prototypical perovskite oxide PbTiO 3 (PTO) can be tuned by strain engineering. Remarkably, we found that VO located along the c axis (Vc), normally resulting in a polarization-harming tail-to-tail domain configuration in strain-free PTO (V c u d), can be readily tuned to a polarization-harmless head-to-tail domain configuration (V c s w) by applying an ab-biaxial compressive strain of 3. Also, VO located in the ab-plane (Vab), another type of polarization-harmless vacancy, can be stabilized by applying a compressive strain of 2.",

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AU - Yang, Q.

AU - Cao, J. X.

AU - Zhou, Y. C.

AU - Zhang, Y.

AU - Ma, Y.

AU - Lou, X. J.

PY - 2013/9/30

Y1 - 2013/9/30

N2 - Comprehensive first-principle calculations indicate that the oxygen vacancy (VO) configuration of a prototypical perovskite oxide PbTiO 3 (PTO) can be tuned by strain engineering. Remarkably, we found that VO located along the c axis (Vc), normally resulting in a polarization-harming tail-to-tail domain configuration in strain-free PTO (V c u d), can be readily tuned to a polarization-harmless head-to-tail domain configuration (V c s w) by applying an ab-biaxial compressive strain of 3. Also, VO located in the ab-plane (Vab), another type of polarization-harmless vacancy, can be stabilized by applying a compressive strain of 2.

AB - Comprehensive first-principle calculations indicate that the oxygen vacancy (VO) configuration of a prototypical perovskite oxide PbTiO 3 (PTO) can be tuned by strain engineering. Remarkably, we found that VO located along the c axis (Vc), normally resulting in a polarization-harming tail-to-tail domain configuration in strain-free PTO (V c u d), can be readily tuned to a polarization-harmless head-to-tail domain configuration (V c s w) by applying an ab-biaxial compressive strain of 3. Also, VO located in the ab-plane (Vab), another type of polarization-harmless vacancy, can be stabilized by applying a compressive strain of 2.

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VL - 103

JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 14

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ER -

Tunable oxygen vacancy configuration by strain engineering in perovskite ferroelectrics from first-principles study

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