Quantum chemical modelling of Al-doped PZT crystals

Sheyla Serrano; Alberto Celi; Arvids Stashans

doi:10.1504/IJNT.2006.011176

Quantum chemical modelling of Al-doped PZT crystals

Sheyla Serrano, Alberto Celi, Arvids Stashans

Universidad Politécnica Salesiana

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

5 Scopus citations

Abstract

Complete analysis of the electronic and structural changes of the lead zirconate titanate (PZT) crystal due to aluminium impurity doping is done based on the computationally obtained results. The PZT is modelled at a concentration of the morphotropic phase boundary with the stoichiometry equal to PbZr _0.53Ti_0.47O₃ and the chosen concentration of Al impurity is about 1.5%. A spontaneous occurrence of conducting hole polarons in the upper valence band is observed. The obtained results are discussed in terms of the available experimental data.

Original language	English
Pages (from-to)	517-526
Number of pages	10
Journal	International Journal of Nanotechnology
Volume	3
Issue number	4
DOIs	https://doi.org/10.1504/IJNT.2006.011176
State	Published - 1 Jan 2006

Keywords

Al-doping
Electric conductivity
Electronic structure
Hole polarons
Lattice distortion
PZT crystals

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10.1504/IJNT.2006.011176

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title = "Quantum chemical modelling of Al-doped PZT crystals",

abstract = "Complete analysis of the electronic and structural changes of the lead zirconate titanate (PZT) crystal due to aluminium impurity doping is done based on the computationally obtained results. The PZT is modelled at a concentration of the morphotropic phase boundary with the stoichiometry equal to PbZr 0.53Ti0.47O3 and the chosen concentration of Al impurity is about 1.5%. A spontaneous occurrence of conducting hole polarons in the upper valence band is observed. The obtained results are discussed in terms of the available experimental data.",

keywords = "Al-doping, Electric conductivity, Electronic structure, Hole polarons, Lattice distortion, PZT crystals",

author = "Sheyla Serrano and Alberto Celi and Arvids Stashans",

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AU - Celi, Alberto

AU - Stashans, Arvids

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N2 - Complete analysis of the electronic and structural changes of the lead zirconate titanate (PZT) crystal due to aluminium impurity doping is done based on the computationally obtained results. The PZT is modelled at a concentration of the morphotropic phase boundary with the stoichiometry equal to PbZr 0.53Ti0.47O3 and the chosen concentration of Al impurity is about 1.5%. A spontaneous occurrence of conducting hole polarons in the upper valence band is observed. The obtained results are discussed in terms of the available experimental data.

AB - Complete analysis of the electronic and structural changes of the lead zirconate titanate (PZT) crystal due to aluminium impurity doping is done based on the computationally obtained results. The PZT is modelled at a concentration of the morphotropic phase boundary with the stoichiometry equal to PbZr 0.53Ti0.47O3 and the chosen concentration of Al impurity is about 1.5%. A spontaneous occurrence of conducting hole polarons in the upper valence band is observed. The obtained results are discussed in terms of the available experimental data.

KW - Al-doping

KW - Electric conductivity

KW - Electronic structure

KW - Hole polarons

KW - Lattice distortion

KW - PZT crystals

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SP - 517

EP - 526

JO - International Journal of Nanotechnology

JF - International Journal of Nanotechnology

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ER -

Quantum chemical modelling of Al-doped PZT crystals

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Keywords

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