Structural properties of PbTiO3 and PbZrxTi1-xO3: A quantum-chemical study

Arvids Stashans; Cesar Zambrano; Alfredo Sanchez; Luis Miguel Procel

doi:10.1002/qua.10034

Structural properties of PbTiO₃ and PbZr_xTi_1-xO₃: A quantum-chemical study

Arvids Stashans, Cesar Zambrano, Alfredo Sanchez, Luis Miguel Procel

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

27 Scopus citations

Abstract

We investigate the structural and electronic properties of pure and Zr-doped PbTiO₃ crystals. The nature of atomic relaxation around the Zr impurity is studied through quantum-chemical simulations based on the Hartree-Fock theory and a periodic large unit cell model adopted within the so-called intermediate neglect of differential overlap approximation. The most stable defect configurations are predicted for different impurity concentrations. The results obtained are compared with those from other theoretical studies and a number of experimental measurements carried out on this technologically important perovskite-type crystal.

Original language	English
Pages (from-to)	145-151
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	87
Issue number	3
DOIs	https://doi.org/10.1002/qua.10034
State	Published - 20 Mar 2002

Keywords

Impurity-doping
LUC
PbTiO
PbZrTiO
Structural and electronic properties

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10.1002/qua.10034

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title = "Structural properties of PbTiO3 and PbZrxTi1-xO3: A quantum-chemical study",

abstract = "We investigate the structural and electronic properties of pure and Zr-doped PbTiO3 crystals. The nature of atomic relaxation around the Zr impurity is studied through quantum-chemical simulations based on the Hartree-Fock theory and a periodic large unit cell model adopted within the so-called intermediate neglect of differential overlap approximation. The most stable defect configurations are predicted for different impurity concentrations. The results obtained are compared with those from other theoretical studies and a number of experimental measurements carried out on this technologically important perovskite-type crystal.",

keywords = "Impurity-doping, LUC, PbTiO, PbZrTiO, Structural and electronic properties",

author = "Arvids Stashans and Cesar Zambrano and Alfredo Sanchez and Procel, {Luis Miguel}",

year = "2002",

month = mar,

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journal = "International Journal of Quantum Chemistry",

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TY - JOUR

T1 - Structural properties of PbTiO3 and PbZrxTi1-xO3

T2 - A quantum-chemical study

AU - Stashans, Arvids

AU - Zambrano, Cesar

AU - Sanchez, Alfredo

AU - Procel, Luis Miguel

PY - 2002/3/20

Y1 - 2002/3/20

N2 - We investigate the structural and electronic properties of pure and Zr-doped PbTiO3 crystals. The nature of atomic relaxation around the Zr impurity is studied through quantum-chemical simulations based on the Hartree-Fock theory and a periodic large unit cell model adopted within the so-called intermediate neglect of differential overlap approximation. The most stable defect configurations are predicted for different impurity concentrations. The results obtained are compared with those from other theoretical studies and a number of experimental measurements carried out on this technologically important perovskite-type crystal.

AB - We investigate the structural and electronic properties of pure and Zr-doped PbTiO3 crystals. The nature of atomic relaxation around the Zr impurity is studied through quantum-chemical simulations based on the Hartree-Fock theory and a periodic large unit cell model adopted within the so-called intermediate neglect of differential overlap approximation. The most stable defect configurations are predicted for different impurity concentrations. The results obtained are compared with those from other theoretical studies and a number of experimental measurements carried out on this technologically important perovskite-type crystal.

KW - Impurity-doping

KW - LUC

KW - PbTiO

KW - PbZrTiO

KW - Structural and electronic properties

UR - http://www.scopus.com/inward/record.url?scp=0037139290&partnerID=8YFLogxK

U2 - 10.1002/qua.10034

DO - 10.1002/qua.10034

M3 - Artículo

AN - SCOPUS:0037139290

SN - 0020-7608

VL - 87

SP - 145

EP - 151

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 3

ER -

Structural properties of PbTiO₃ and PbZr_xTi_1-xO₃: A quantum-chemical study

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Keywords

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