A comparative hybrid DFT study of phonons in several SrTiO3 phases

Evgeny Blokhin; Denis Gryaznov; Eugene Kotomin; Robert Evarestov; Joachim Maier

doi:10.1080/10584587.2011.570591

A comparative hybrid DFT study of phonons in several SrTiO3 phases

Evgeny Blokhin^*
, Denis Gryaznov
, Eugene Kotomin
, Robert Evarestov
, Joachim Maier

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Max Planck Institute for Solid State Research
St. Petersburg State University

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

5 Citations (Scopus)

Abstract

Three SrTiO₃ phases (cubic, tetragonal antiferrodistortive and tetragonal ferroelectric) are studied at the ab initio level. Lattice dynamics was calculated via the PBE0 and B3PW hybrid DFT exchange-correlation functionals within the LCAO formalism using the direct frozen-phonon method. The soft-mode-induced phase transitions and thermodynamics (heat capacity and Helmholtz free energy) are discussed. The results obtained are in good agreement with experiments, except for reproduction of the phase transition temperature. The study represents an important first step in considering defective and more complicated perovskite systems.

Original language	English
Pages (from-to)	18-25
Number of pages	8
Journal	Integrated Ferroelectrics
Volume	123
Issue number	1
DOIs	https://doi.org/10.1080/10584587.2011.570591
Publication status	Published - 2011
Event	Annual International Conference "Functional Materials and Nanotechnologies", FM and NT-2010 - Riga, Latvia Duration: 16 Mar 2010 → 19 Mar 2010

OECD Field of Science

1.3 Physical Sciences

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10.1080/10584587.2011.570591

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title = "A comparative hybrid DFT study of phonons in several SrTiO3 phases",

abstract = "Three SrTiO3 phases (cubic, tetragonal antiferrodistortive and tetragonal ferroelectric) are studied at the ab initio level. Lattice dynamics was calculated via the PBE0 and B3PW hybrid DFT exchange-correlation functionals within the LCAO formalism using the direct frozen-phonon method. The soft-mode-induced phase transitions and thermodynamics (heat capacity and Helmholtz free energy) are discussed. The results obtained are in good agreement with experiments, except for reproduction of the phase transition temperature. The study represents an important first step in considering defective and more complicated perovskite systems.",

author = "Evgeny Blokhin and Denis Gryaznov and Eugene Kotomin and Robert Evarestov and Joachim Maier",

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doi = "10.1080/10584587.2011.570591",

language = "English",

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TY - JOUR

T1 - A comparative hybrid DFT study of phonons in several SrTiO3 phases

AU - Blokhin, Evgeny

AU - Gryaznov, Denis

AU - Kotomin, Eugene

AU - Evarestov, Robert

AU - Maier, Joachim

PY - 2011

Y1 - 2011

N2 - Three SrTiO3 phases (cubic, tetragonal antiferrodistortive and tetragonal ferroelectric) are studied at the ab initio level. Lattice dynamics was calculated via the PBE0 and B3PW hybrid DFT exchange-correlation functionals within the LCAO formalism using the direct frozen-phonon method. The soft-mode-induced phase transitions and thermodynamics (heat capacity and Helmholtz free energy) are discussed. The results obtained are in good agreement with experiments, except for reproduction of the phase transition temperature. The study represents an important first step in considering defective and more complicated perovskite systems.

AB - Three SrTiO3 phases (cubic, tetragonal antiferrodistortive and tetragonal ferroelectric) are studied at the ab initio level. Lattice dynamics was calculated via the PBE0 and B3PW hybrid DFT exchange-correlation functionals within the LCAO formalism using the direct frozen-phonon method. The soft-mode-induced phase transitions and thermodynamics (heat capacity and Helmholtz free energy) are discussed. The results obtained are in good agreement with experiments, except for reproduction of the phase transition temperature. The study represents an important first step in considering defective and more complicated perovskite systems.

UR - https://www.scopus.com/pages/publications/79961185449

UR - https://www.tandfonline.com/doi/full/10.1080/10584587.2011.570591

U2 - 10.1080/10584587.2011.570591

DO - 10.1080/10584587.2011.570591

M3 - Conference article

AN - SCOPUS:79961185449

SN - 1058-4587

VL - 123

SP - 18

EP - 25

JO - Integrated Ferroelectrics

JF - Integrated Ferroelectrics

IS - 1

T2 - Annual International Conference "Functional Materials and Nanotechnologies", FM and NT-2010

Y2 - 16 March 2010 through 19 March 2010

ER -

A comparative hybrid DFT study of phonons in several SrTiO3 phases

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