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

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

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

Zinātniskās darbības rezultāts: Devums žurnālam › Konferences zinātniskais raksts › koleģiāli recenzēts

5 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	18-25
Lapu skaits	8
Žurnāls	Integrated Ferroelectrics
Sējums	123
Izdevuma numurs	1
DOIs	https://doi.org/10.1080/10584587.2011.570591
Publikācijas statuss	Publicēts - 2011
Pasākums	Annual International Conference "Functional Materials and Nanotechnologies", FM and NT-2010 - Riga, Latvija Ilgums: 16 marts 2010 → 19 marts 2010

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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",

year = "2011",

doi = "10.1080/10584587.2011.570591",

language = "English",

volume = "123",

pages = "18--25",

journal = "Integrated Ferroelectrics",

issn = "1058-4587",

publisher = "Taylor and Francis Ltd.",

number = "1",

note = "Annual International Conference {"}Functional Materials and Nanotechnologies{"}, FM and NT-2010 ; Conference date: 16-03-2010 Through 19-03-2010",

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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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