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Effects of Defect on Ferroelectric Stability in PbTiO3Thin 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: [email protected])
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Abstract

Effects of defect on ferroelectric stability in PbTiO3 (PTO) thinfilms have been investigated using molecular dynamics with first-principleseffective Hamiltonian. In this paper, oxygen vacancy (Vo) has been considered tostudy the hysteresis loop, spontaneous polarization as a function of filmthickness. Vo has been modeled as a charged point defect. Density functionaltheory (DFT) calculations are performed to determine the Vo-induced localizedfields (both mechanical and electrical) and the calculated DFT results are usedas inputs to molecular dynamics simulations in a large system. The strain fieldinduced by the Vo is calculated by DFT calculations and fitted by the continuumstrain modeling, and the electrostatic field is given by the superposition ofthe Vo-induced field and the external field. Vo significantly reduces thespontaneous 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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