Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions

A. Gopejenko; S. Piskunov; Yu F. Zhukovskii

doi:10.1016/j.comptc.2017.02.006

Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions

A. Gopejenko^*
, S. Piskunov
, Yu F. Zhukovskii

^*Corresponding author for this work

Laboratory of Computer Modeling of Electronic Structure of Solids, Institute of Solid State Physics

University of Latvia

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

8 Citations (Scopus)

Abstract

Lead zirconate titanate Pb(Zr_xTi_1−x)O₃ solid solution is considered as one of the most advanced ferroelectric and piezoelectric materials. Consequent variation of Zr (Ti) concentrations significantly affects the atomic and electronic properties of PZT structures. To perform ab initio modelling of different morphologies for lead zirconate titanate, we are using approach of hybrid density functional B3PW as implemented in CRYSTAL14 computer code. In this study, we are performing large-scale calculations of such PZT parameters as optimized lattice constants, atomic charges and bond populations, as well as band structure (e.g., band gap) and density of states.

Original language	English
Pages (from-to)	56-60
Number of pages	5
Journal	Computational and Theoretical Chemistry
Volume	1104
DOIs	https://doi.org/10.1016/j.comptc.2017.02.006
Publication status	Published - 15 Mar 2017

Keywords

Change of PZT atomic and electronic structure
Cubic Pb(ZrTi)O solid solution
Hybrid B3PW calculations

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10.1016/j.comptc.2017.02.006

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title = "Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions",

abstract = "Lead zirconate titanate Pb(ZrxTi1−x)O3 solid solution is considered as one of the most advanced ferroelectric and piezoelectric materials. Consequent variation of Zr (Ti) concentrations significantly affects the atomic and electronic properties of PZT structures. To perform ab initio modelling of different morphologies for lead zirconate titanate, we are using approach of hybrid density functional B3PW as implemented in CRYSTAL14 computer code. In this study, we are performing large-scale calculations of such PZT parameters as optimized lattice constants, atomic charges and bond populations, as well as band structure (e.g., band gap) and density of states.",

keywords = "Change of PZT atomic and electronic structure, Cubic Pb(ZrTi)O solid solution, Hybrid B3PW calculations",

author = "A. Gopejenko and S. Piskunov and Zhukovskii, \{Yu F.\}",

note = "Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",

year = "2017",

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day = "15",

doi = "10.1016/j.comptc.2017.02.006",

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journal = "Computational and Theoretical Chemistry",

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T1 - Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions

AU - Gopejenko, A.

AU - Piskunov, S.

AU - Zhukovskii, Yu F.

PY - 2017/3/15

Y1 - 2017/3/15

N2 - Lead zirconate titanate Pb(ZrxTi1−x)O3 solid solution is considered as one of the most advanced ferroelectric and piezoelectric materials. Consequent variation of Zr (Ti) concentrations significantly affects the atomic and electronic properties of PZT structures. To perform ab initio modelling of different morphologies for lead zirconate titanate, we are using approach of hybrid density functional B3PW as implemented in CRYSTAL14 computer code. In this study, we are performing large-scale calculations of such PZT parameters as optimized lattice constants, atomic charges and bond populations, as well as band structure (e.g., band gap) and density of states.

AB - Lead zirconate titanate Pb(ZrxTi1−x)O3 solid solution is considered as one of the most advanced ferroelectric and piezoelectric materials. Consequent variation of Zr (Ti) concentrations significantly affects the atomic and electronic properties of PZT structures. To perform ab initio modelling of different morphologies for lead zirconate titanate, we are using approach of hybrid density functional B3PW as implemented in CRYSTAL14 computer code. In this study, we are performing large-scale calculations of such PZT parameters as optimized lattice constants, atomic charges and bond populations, as well as band structure (e.g., band gap) and density of states.

KW - Change of PZT atomic and electronic structure

KW - Cubic Pb(ZrTi)O solid solution

KW - Hybrid B3PW calculations

UR - https://www.scopus.com/pages/publications/85013173365

U2 - 10.1016/j.comptc.2017.02.006

DO - 10.1016/j.comptc.2017.02.006

M3 - Article

AN - SCOPUS:85013173365

SN - 2210-271X

VL - 1104

SP - 56

EP - 60

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

ER -

Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions

Abstract

Keywords

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