Structural and Electronic Properties of PZT

Alfredo Sánchez; César Zambrano; Luis Miguel Prócel; Arvids Stashans

doi:10.1117/12.515782

Structural and Electronic Properties of PZT

Alfredo Sánchez^*
, César Zambrano
, Luis Miguel Prócel
, Arvids Stashans

^*Corresponding author for this work

Corp. de Fisica Fundamental Aplicada
Universidad San Francisco de Quito

Research output: Contribution to journal › Conference article › peer-review

1 Scopus citations

Abstract

The structural and electronic properties of Zr-doped PbTiO₃ crystals are investigated. A quantum-chemical INDO method based on the Hartree-Fock theory is employed, along with a periodic large unit cell (LUC) model, as implemented into the computational program SYM-SYM. The most stable defect configurations found to be those that allow the maximum displacements of oxygen atoms - and the atomic relaxation around the Zr impurity are described for different impurity concentrations. Results are compared with those from various theoretical and experimental studies.

Original language	English
Pages (from-to)	310-316
Number of pages	7
Journal	Proceedings of SPIE - The International Society for Optical Engineering
Volume	5122
DOIs	https://doi.org/10.1117/12.515782
State	Published - 2002
Event	PROCEEDINGS OF SPIE SPIE - The International Society for Optical Engineering: Advanced Organic and Inorganic Optical Materials - Riga, Latvia Duration: 19 Aug 2002 → 22 Aug 2002

Keywords

LUC
Lead titanate
Structural and electronic properties
Zr doping

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10.1117/12.515782

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title = "Structural and Electronic Properties of PZT",

abstract = "The structural and electronic properties of Zr-doped PbTiO3 crystals are investigated. A quantum-chemical INDO method based on the Hartree-Fock theory is employed, along with a periodic large unit cell (LUC) model, as implemented into the computational program SYM-SYM. The most stable defect configurations found to be those that allow the maximum displacements of oxygen atoms - and the atomic relaxation around the Zr impurity are described for different impurity concentrations. Results are compared with those from various theoretical and experimental studies.",

keywords = "LUC, Lead titanate, Structural and electronic properties, Zr doping",

author = "Alfredo S{\'a}nchez and C{\'e}sar Zambrano and Pr{\'o}cel, \{Luis Miguel\} and Arvids Stashans",

year = "2002",

doi = "10.1117/12.515782",

language = "Ingl{\'e}s",

volume = "5122",

pages = "310--316",

journal = "Proceedings of SPIE - The International Society for Optical Engineering",

issn = "0277-786X",

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TY - JOUR

T1 - Structural and Electronic Properties of PZT

AU - Sánchez, Alfredo

AU - Zambrano, César

AU - Prócel, Luis Miguel

AU - Stashans, Arvids

PY - 2002

Y1 - 2002

N2 - The structural and electronic properties of Zr-doped PbTiO3 crystals are investigated. A quantum-chemical INDO method based on the Hartree-Fock theory is employed, along with a periodic large unit cell (LUC) model, as implemented into the computational program SYM-SYM. The most stable defect configurations found to be those that allow the maximum displacements of oxygen atoms - and the atomic relaxation around the Zr impurity are described for different impurity concentrations. Results are compared with those from various theoretical and experimental studies.

AB - The structural and electronic properties of Zr-doped PbTiO3 crystals are investigated. A quantum-chemical INDO method based on the Hartree-Fock theory is employed, along with a periodic large unit cell (LUC) model, as implemented into the computational program SYM-SYM. The most stable defect configurations found to be those that allow the maximum displacements of oxygen atoms - and the atomic relaxation around the Zr impurity are described for different impurity concentrations. Results are compared with those from various theoretical and experimental studies.

KW - LUC

KW - Lead titanate

KW - Structural and electronic properties

KW - Zr doping

UR - https://www.scopus.com/pages/publications/0345375497

U2 - 10.1117/12.515782

DO - 10.1117/12.515782

M3 - Artículo de la conferencia

AN - SCOPUS:0345375497

SN - 0277-786X

VL - 5122

SP - 310

EP - 316

JO - Proceedings of SPIE - The International Society for Optical Engineering

JF - Proceedings of SPIE - The International Society for Optical Engineering

T2 - PROCEEDINGS OF SPIE SPIE - The International Society for Optical Engineering: Advanced Organic and Inorganic Optical Materials

Y2 - 19 August 2002 through 22 August 2002

ER -

Structural and Electronic Properties of PZT

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Keywords

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