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Effects of Defect on Ferroelectric Stability in PbTiO3 Thin Films

Published online by Cambridge University Press:  19 February 2016

Lin Zhu ,
Jeong Ho You  and
Jinghong Chen
Lin Zhu*
Affiliation:
Department of Mechanical Engineering, Southern Methodist University, Dallas TX, USA
Jeong Ho You
Affiliation:
Department of Mechanical Engineering, Southern Methodist University, Dallas TX, USA
Jinghong Chen
Affiliation:
Department of Electrical & Computer Engineering, University of Houston, Houston, TX, USA
*
*(Email: linz@smu.edu)
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Abstract

Effects of defect on ferroelectric stability in PbTiO3 (PTO) thin films have been investigated using molecular dynamics with first-principles effective Hamiltonian. In this paper, oxygen vacancy (Vo) has been considered to study the hysteresis loop, spontaneous polarization as a function of film thickness. Vo has been modeled as a charged point defect. Density functional theory (DFT) calculations are performed to determine the Vo-induced localized fields (both mechanical and electrical) and the calculated DFT results are used as inputs to molecular dynamics simulations in a large system. The strain field induced by the Vo is calculated by DFT calculations and fitted by the continuum strain modeling, and the electrostatic field is given by the superposition of the Vo-induced field and the external field. Vo significantly reduces the spontaneous polarization and increases the critical thickness.

Keywords

ferroelectricdefectsthin film
Type
Articles
Information
MRS Advances , Volume 1 , Issue 5: Electronics and Photonics , 2016 , pp. 363 - 368
Copyright
Copyright © Materials Research Society 2016 

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References

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