First-principles Predictions of Structures and Piezoelectric Properties of PbTiO3Single Crystal

Kim, Min Chan; Lee, Sang Goo; Joh, Cheeyoung; Seo, Hee Seon

doi:10.4313/teem.2016.17.1.29

Cited by 6 publications

(2 citation statements)

References 14 publications

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“…Therefore, for our Perovskite ZrTi(PbO 3 ) 2 one can clearly see that the bulk modulus at the fully relaxed state is comparable with the other results of similar materials obtained by [11] [15]. Table 4 Also shows the optimized atomic positions and atomic effective charge of Perovskite ZrTi(PbO 3 ) 2 .…”

Section: Structural Propertiessupporting

confidence: 82%

First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO3)2 Materials for Naval SONAR

Adeyemi¹,

Mawashi²,

Shuaibu³

et al. 2019

JAMP

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First principle calculation within the Density Functional Theory (DFT) and Density Functional Perturbation Theory (DFPT) using Local Density Approximation as implemented in Quantum ESPRESSO has been significantly used to investigate the structural and Piezoelectric, properties of Perovskite ZrTi(PbO 3) 2. From structural properties calculation, the ground state total energy of −2417.12 eV has been obtained which led to an equilibrium lattice constant of a= 5.620Å for ZrTi(PbO 3) 2. Our obtained optimized atomic positions and atomic effective charge shows that the optimized ZrTi(PbO 3) 2 is stable and the Piezoelectric stress tensor is calculated using Berry-phase approach within density functional perturbation theory (DFPT). From our calculation, we have obtained the stress tensor elements with values of 1,5 d = 6.81, 3,1 d = 1.69, and 3,3 d = 6.18, which is in agreement with the values obtained for tetragonal PbTiO 3 .

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Section: Structural Propertiessupporting

confidence: 82%

First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO3)2 Materials for Naval SONAR

Adeyemi¹,

Mawashi²,

Shuaibu³

et al. 2019

JAMP

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“…Moreover, the SOGGA, being made within the generalized gradient approximation (GGA), is less questionable than the local density approximation (LDA), and is exact through second order, by restoration of the gradient expansion for both exchange and correlation, following a nonempirical 'constraint satisfaction'. Besides, SOGGA is constructed by a modification of the functional developed by Perdew, Burke and Ernzerhof (PBE), widely used in computational chemistry (both in molecular and solid-state calculations), including for the study of PT [16,28], PZ [29] and PZT [10,30]. However, as a precaution, we tested different exchange and correlation functionals, LDA, GGA and, also, hybrid functionals, on PT and PZ.…”

Section: Methodsmentioning

confidence: 99%

Ab initiostudy for the IR spectroscopy of PbTiO₃and PbZrO₃, primary blocks of PbZr_1−xTi_xO₃

Peperstraete¹,

Amzallag

Tétot

et al. 2018

J. Phys.: Condens. Matter

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PbTiO (PT) and PbZrO (PZ) are the two primary blocks of the solid solution PbZr Ti O (PZT). They can be modelled in different ways; but, in order to do comparable DFT calculations on PZT, with different values of x, one must find a unique method that can be used for both PT and PZ. In particular, we want to evaluate their vibrational properties to compare them with experimental data. Density functional theory (DFT) is used to perform structure geometry optimizations and electronic structure calculations, both on low- and high-temperature phase. Then, harmonic vibrational frequencies of their low-temperature phase are determined for transverse and longitudinal optical (TO & LO) phonons. Moreover, a detailed study of the eigenvectors shows that accurate calculations are necessary to correctly interpret and understand the IR spectra. In the end, the comparison of our theoretical results with previous experimental and theoretical data confirm the strong potential of the SOGGA (second-order generalized gradient approximation) functional to correctly describe PT, PZ and, hopefully, PZT; especially their structural and vibrational properties.

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Thermodynamic properties of calcium antimonates from experiments and first principles

Li,

Wei,

Zhang

et al. 2024

Calphad

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First-principles Predictions of Structures and Piezoelectric Properties of PbTiO₃Single Crystal

Cited by 6 publications

References 14 publications

First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO<sub>3</sub>)<sub>2</sub> Materials for Naval SONAR

First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO<sub>3</sub>)<sub>2</sub> Materials for Naval SONAR

Ab initiostudy for the IR spectroscopy of PbTiO₃and PbZrO₃, primary blocks of PbZr_1−xTi_xO₃

Thermodynamic properties of calcium antimonates from experiments and first principles

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First-principles Predictions of Structures and Piezoelectric Properties of PbTiO3Single Crystal

Cited by 6 publications

References 14 publications

First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt; Materials for Naval SONAR

First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt; Materials for Naval SONAR

Ab initiostudy for the IR spectroscopy of PbTiO3and PbZrO3, primary blocks of PbZr1−xTixO3

Thermodynamic properties of calcium antimonates from experiments and first principles

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Product

Resources

About

First-principles Predictions of Structures and Piezoelectric Properties of PbTiO₃Single Crystal

First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO<sub>3</sub>)<sub>2</sub> Materials for Naval SONAR

First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO<sub>3</sub>)<sub>2</sub> Materials for Naval SONAR

Ab initiostudy for the IR spectroscopy of PbTiO₃and PbZrO₃, primary blocks of PbZr_1−xTi_xO₃