First Principles’ Investigation of Electronic Properties of Hf, Ag, Cd, Zn, Ce, Nd, Sm-Modified Lead Zirconate Titanate

2016 ◽  
Vol 13 (10) ◽  
pp. 7661-7665
Author(s):  
R. A Hussein ◽  
M El-Okr ◽  
I. I Bashter ◽  
M Ibrahim
Keyword(s):  
Electronic Properties ◽  
Lead Zirconate Titanate ◽  
First Principles ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Energy State ◽  
Fatigue Behavior ◽  
Lead Zirconate ◽  
Theoretical Explanation ◽  
Zirconate Titanate

First principles investigations, including density functional theory (DFT) have been applied to calculate the electronic properties of A-site modified lead zirconate titanate (PZT). The theoretical explanation for the origin of fatigue in ferroelectric perovskite oxides was implemented to study the fatigue behavior. The explanation indicates that, the fatigue is related to the weakness of π bond between Ti 3d and O 2p states, caused by the occupancy of the Ti 3d state by electrons which released from oxygen vacancies. If a certain energy state of the additive element founded to be overlapped with the Ti 3d state at conduction band minima, then it will sharing the electrons released by oxygen vacancies with the Ti 3d state. Therefore, when the Ti 3d state become less occupied with electrons the π bond between the Ti 3d and O 2p states become more maintained and the composition is less susceptible to fatigue.

scholarly journals DFT Investigation of Structural and Electronic Properties of Modified PZT

2019 ◽  
Vol 27 (1) ◽  
pp. 15-30 ◽  
Author(s):  
Rageh K. Hussein ◽  
Ibrahim I. Bashter ◽  
Mohamed El-Okr ◽  
Medhat Ahmed Ibrahim
Keyword(s):  
Electronic Properties ◽  
Lead Zirconate Titanate ◽  
Density Functional ◽  
Local Density ◽  
Ferroelectric Properties ◽  
Lead Zirconate ◽  
Length Variation ◽  
Geometrical Structures ◽  
Pure Lead ◽  
Zirconate Titanate

Abstract Density of states and geometrical structures of modified Lead zirconate titanate are investigated using density functional theory within local density approximation. The electronic properties and bond length variation have been studied in terms of electronic structure and bonding mechanism principles respectively. Hybridization between Ti 3d - O 2p states and ferroelectric distortion have been addressed as a theoretical approach, to rule the improvement of ferroelectric properties of Lead zirconate titanate. The analysis of Ga, Tl modified Lead zirconate titanate were found to diminish the hybridization between Ti 3d - O 2p states, the relaxed behavior lead to the reversal of the known ferroelectric distortion. Y, Ho, Yb and Lu modified Lead zirconate titanate compounds have a tendency to intense the ferroelectric stability, its exhibit higher hybridization between Ti 3d - O 2p states than pure Lead zirconate titanate, also the arrangement of the ions distortions is strongly the same as the more favoured ferroelectric states of Lead zirconate titanate.

Correlations Among Degradations in Lead Zirconate Titanate thin Film Capacitors

1993 ◽  
Vol 310 ◽  
Author(s):  
In K. Yoo ◽  
Seshu B. Desu ◽  
Jimmy Xing
Keyword(s):  
Thin Film ◽  
Leakage Current ◽  
Lead Zirconate Titanate ◽  
Oxygen Vacancies ◽  
Lead Zirconate ◽  
Electrical Degradation ◽  
Zirconate Titanate ◽  
Thin Film Capacitors ◽  
Pzt Thin Film ◽  
Degradation Properties

AbstractMany attempts have been made to reduce degradation properties of Lead Zirconate Titanate (PZT) thin film capacitors. Although each degradation property has been studied extensively for the sake of material improvement, it is desired that they be understood in a unified manner in order to reduce degradation properties simultaneously. This can be achieved if a common source(s) of degradations is identified and controlled. In the past it was noticed that oxygen vacancies play a key role in fatigue, leakage current, and electrical degradation/breakdown of PZT films. It is now known that space charges (oxygen vacancies, mainly) affect ageing, too. Therefore, a quantitative ageing mechanism is proposed based on oxygen vacancy migration under internal field generated by either remanent polarization or spontaneous polarization. Fatigue, leakage current, electrical degradation, and polarization reversal mechanisms are correlated with the ageing mechanism in order to establish guidelines for simultaneous degradation control of PZT thin film capacitors. In addition, the current pitfalls in the ferroelectric test circuit is discussed, which may cause false retention, imprint, and ageing.

Unveiling Center‐Type Topological Defects on Rosettes of Lead Zirconate Titanate Associated to Oxygen Vacancies

2021 ◽  
pp. 2100219
Author(s):  
Itamar T. Neckel ◽  
Francisco M. C. da Silva ◽  
Eduardo B. Guedes ◽  
Carlos S. B. Dias ◽  
Marcio M. Soares ◽  
...  
Keyword(s):  
Lead Zirconate Titanate ◽  
Oxygen Vacancies ◽  
Topological Defects ◽  
Lead Zirconate ◽  
Zirconate Titanate

First principles study of hydrogen in lead zirconate titanate

2019 ◽  
Vol 28 (3) ◽  
pp. 034002 ◽  
Author(s):  
Manura Liyanage ◽  
Ronald Miller ◽  
RKND Rajapakse
Keyword(s):  
Lead Zirconate Titanate ◽  
First Principles ◽  
Lead Zirconate ◽  
First Principles Study ◽  
Zirconate Titanate

Fatigue Properties of Lanthanum Strontium Manganate–lead Zirconate Titanate Epitaxial Thin Film Heterostructures Produced by a Chemical Solution Deposition Method

2000 ◽  
Vol 15 (7) ◽  
pp. 1546-1550 ◽  
Author(s):  
Frank McNally ◽  
Jin Hyeok Kim ◽  
F. F. Lange
Keyword(s):  
Lead Zirconate Titanate ◽  
Fatigue Behavior ◽  
Memory Device ◽  
Lead Zirconate ◽  
Fatigue Properties ◽  
Device Structure ◽  
Lanthanum Strontium Manganate ◽  
Chemical Solution Deposition Method ◽  
Lanthanum Strontium ◽  
Zirconate Titanate

A liquid-precursor process was used to produce an epitaxial all-oxide ferroelectric memory device structure. The lanthanum strontium manganate–lead zirconate titanate–lanthanum strontium manganate (LSMO–PZT–LSMO) structure used for this device shows excellent polarization and fatigue behavior with a remnant polarization Pr of 42 µC/cm2 and a coercive field Ec of 68 keV. The polarization was found to only slightly degrade after over 1010 fatigue cycles. This behavior is contrasted with epitaxial PZT using a metal top electrode. In addition, the use of a top LSMO electrode was a sufficient barrier to Pb loss during heating to allow subsequent (or prolonged) heat treatments that would generally lead to Pb loss.

THE EFFECT OF TEMPERATURE ON BIPOLAR ELECTRICAL FATIGUE BEHAVIOR OF LEAD ZIRCONATE TITANATE CERAMICS

2012 ◽  
Vol 05 (03) ◽  
pp. 1250027 ◽  
Author(s):  
SOODKHET POJPRAPAI ◽  
JULIA GLAUM
Keyword(s):  
Lead Zirconate Titanate ◽  
Fatigue Behavior ◽  
Lead Zirconate ◽  
Effect Of Temperature ◽  
Pinning Effect ◽  
Zirconate Titanate ◽  
Different Temperatures ◽  
Lower Temperature ◽  
Number Of Cycles ◽  
Titanate Ceramics

The ferroelectric fatigue behavior of lead zirconate titanate was investigated under different temperatures (room temperature and 125°C). A bipolar electric field of ±1.5 kV/mm at a frequency of 50 Hz was applied to the samples up to 2 × 105 cycles. A markedly different fatigue rate was observed dependent on temperature. The fatigue degradation represented by the loss of polarization and strain increases with the number of cycles and is more pronounced in the case of the lower temperature. Brennan's model based on a logarithmic fatigue rate is applied to explain the temperature effect on fatigue behavior due to the pinning effect.

scholarly journals Fractal cluster modeling of the fatigue behavior of lead zirconate titanate

2002 ◽  
Vol 80 (9) ◽  
pp. 1625-1627 ◽  
Author(s):  
Shashank Priya ◽  
Hyeoung Woo Kim ◽  
Jungho Ryu ◽  
Kenji Uchino ◽  
Dwight Viehland
Keyword(s):  
Lead Zirconate Titanate ◽  
Fatigue Behavior ◽  
Lead Zirconate ◽  
Fractal Cluster ◽  
Cluster Modeling ◽  
Zirconate Titanate
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