DFT studies on ferroelectric ceramics and their alloys: BaTiO3, PbTiO3, SrTiO3, AgNbO3, AgTaO3, PbxBa1-xTiO3 and SrxBa 1-xTiO3

Mustafa Uludogan; D. Paula Guarin; Zully E. Gomez; Tahir Cagin; William A. Goddard

DFT studies on ferroelectric ceramics and their alloys: BaTiO₃, PbTiO₃, SrTiO₃, AgNbO₃, AgTaO₃, Pb_xBa_1-xTiO₃ and Sr_xBa _1-xTiO₃

Mustafa Uludogan
, D. Paula Guarin
, Zully E. Gomez
, Tahir Cagin
, William A. Goddard

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

Abstract

Aiming at a presentation of the utility of the state of art of first-principles methods (PBE flavor of Density Functional Theory, DFT) in the area of materials science and engineering, we present our studies of the equation of state and ferroelectric-paraelectricphase transition in several ferroelectric systems, including BaTiO₃, PbTiO₃, SrTiO₃, AgNbO₃, Pb_xBa_1-xTiO ₃ and Sr_xBa_1-xTiO₃. We also report the Born effective charges, optical dielectric constant, and phonon dispersion relation properties from Density Functional Perturbation Theory. Computed results are compared with other theoretical results (which were mostly on BaTiO₃, PbTiO₃, cubic SrTiO₃) using various approaches, as well as experiments. The studies on AgNbO₃ and alloys are the first calculations to the best of our knowledge. The predictions obtained by DFT studies presented are in good agreement with the experimental results.

Original language	English
Pages (from-to)	215-238
Number of pages	24
Journal	CMES - Computer Modeling in Engineering and Sciences
Volume	24
Issue number	2-3
Publication status	Published - 10 Apr 2008
Externally published	Yes

Cite this

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title = "DFT studies on ferroelectric ceramics and their alloys: BaTiO3, PbTiO3, SrTiO3, AgNbO3, AgTaO3, PbxBa1-xTiO3 and SrxBa 1-xTiO3",

abstract = "Aiming at a presentation of the utility of the state of art of first-principles methods (PBE flavor of Density Functional Theory, DFT) in the area of materials science and engineering, we present our studies of the equation of state and ferroelectric-paraelectricphase transition in several ferroelectric systems, including BaTiO3, PbTiO3, SrTiO3, AgNbO3, PbxBa1-xTiO 3 and SrxBa1-xTiO3. We also report the Born effective charges, optical dielectric constant, and phonon dispersion relation properties from Density Functional Perturbation Theory. Computed results are compared with other theoretical results (which were mostly on BaTiO3, PbTiO3, cubic SrTiO3) using various approaches, as well as experiments. The studies on AgNbO3 and alloys are the first calculations to the best of our knowledge. The predictions obtained by DFT studies presented are in good agreement with the experimental results.",

author = "Mustafa Uludogan and Guarin, \{D. Paula\} and Gomez, \{Zully E.\} and Tahir Cagin and Goddard, \{William A.\}",

year = "2008",

month = apr,

day = "10",

language = "English",

volume = "24",

pages = "215--238",

journal = "CMES - Computer Modeling in Engineering and Sciences",

issn = "1526-1492",

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TY - JOUR

T1 - DFT studies on ferroelectric ceramics and their alloys

T2 - BaTiO3, PbTiO3, SrTiO3, AgNbO3, AgTaO3, PbxBa1-xTiO3 and SrxBa 1-xTiO3

AU - Uludogan, Mustafa

AU - Guarin, D. Paula

AU - Gomez, Zully E.

AU - Cagin, Tahir

AU - Goddard, William A.

PY - 2008/4/10

Y1 - 2008/4/10

N2 - Aiming at a presentation of the utility of the state of art of first-principles methods (PBE flavor of Density Functional Theory, DFT) in the area of materials science and engineering, we present our studies of the equation of state and ferroelectric-paraelectricphase transition in several ferroelectric systems, including BaTiO3, PbTiO3, SrTiO3, AgNbO3, PbxBa1-xTiO 3 and SrxBa1-xTiO3. We also report the Born effective charges, optical dielectric constant, and phonon dispersion relation properties from Density Functional Perturbation Theory. Computed results are compared with other theoretical results (which were mostly on BaTiO3, PbTiO3, cubic SrTiO3) using various approaches, as well as experiments. The studies on AgNbO3 and alloys are the first calculations to the best of our knowledge. The predictions obtained by DFT studies presented are in good agreement with the experimental results.

AB - Aiming at a presentation of the utility of the state of art of first-principles methods (PBE flavor of Density Functional Theory, DFT) in the area of materials science and engineering, we present our studies of the equation of state and ferroelectric-paraelectricphase transition in several ferroelectric systems, including BaTiO3, PbTiO3, SrTiO3, AgNbO3, PbxBa1-xTiO 3 and SrxBa1-xTiO3. We also report the Born effective charges, optical dielectric constant, and phonon dispersion relation properties from Density Functional Perturbation Theory. Computed results are compared with other theoretical results (which were mostly on BaTiO3, PbTiO3, cubic SrTiO3) using various approaches, as well as experiments. The studies on AgNbO3 and alloys are the first calculations to the best of our knowledge. The predictions obtained by DFT studies presented are in good agreement with the experimental results.

UR - https://www.scopus.com/pages/publications/41649099712

M3 - Article

AN - SCOPUS:41649099712

SN - 1526-1492

VL - 24

SP - 215

EP - 238

JO - CMES - Computer Modeling in Engineering and Sciences

JF - CMES - Computer Modeling in Engineering and Sciences

IS - 2-3

ER -

DFT studies on ferroelectric ceramics and their alloys: BaTiO₃, PbTiO₃, SrTiO₃, AgNbO₃, AgTaO₃, Pb_xBa_1-xTiO₃ and Sr_xBa _1-xTiO₃

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