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First-principles calculations on thermodynamic properties of BaTiO 3 rhombohedral phase. / Bandura, Andrei V.; Evarestov, Robert A.

In: Journal of Computational Chemistry, Vol. 33, No. 18, 05.07.2012, p. 1554-1563.

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

Harvard

Bandura, AV & Evarestov, RA 2012, 'First-principles calculations on thermodynamic properties of BaTiO 3 rhombohedral phase', Journal of Computational Chemistry, vol. 33, no. 18, pp. 1554-1563. https://doi.org/10.1002/jcc.22988

APA

Bandura, A. V., & Evarestov, R. A. (2012). First-principles calculations on thermodynamic properties of BaTiO 3 rhombohedral phase. Journal of Computational Chemistry, 33(18), 1554-1563. https://doi.org/10.1002/jcc.22988

Vancouver

Bandura AV, Evarestov RA. First-principles calculations on thermodynamic properties of BaTiO 3 rhombohedral phase. Journal of Computational Chemistry. 2012 Jul 5;33(18):1554-1563. https://doi.org/10.1002/jcc.22988

Author

Bandura, Andrei V. ; Evarestov, Robert A. / First-principles calculations on thermodynamic properties of BaTiO 3 rhombohedral phase. In: Journal of Computational Chemistry. 2012 ; Vol. 33, No. 18. pp. 1554-1563.

BibTeX

@article{750e0eaf85b04cb68ab22375859c3bc5,
title = "First-principles calculations on thermodynamic properties of BaTiO 3 rhombohedral phase",
abstract = "The calculations based on the linear combination of atomic orbitals have been performed for the low-temperature phase of BaTiO 3 crystal. Structural and electronic properties, as well as phonon frequencies were obtained using hybrid PBE0 exchange-correlation functional. The calculated frequencies and total energies at different volumes have been used to determine the equation of state and thermal contribution to the Helmholtz free energy within the quasiharmonic approximation. For the first time, the bulk modulus, volume thermal expansion coefficient, heat capacity, and Gr{\"u}neisen parameters in BaTiO 3 rhombohedral phase have been estimated at zero pressure and temperatures form 0 to 200 K, based on the results of first-principles calculations. Empirical equation has been proposed to reproduce the temperature dependence of the calculated quantities. The agreement between the theoretical and experimental thermodynamic properties was found to be satisfactory.",
keywords = "bulk modulus, Gr{\"u}neisen parameter, heat capacity, hybrid DFT calculations, perovskite polymorphs, phonon frequencies, thermal expansion, thermal free energy",
author = "Bandura, {Andrei V.} and Evarestov, {Robert A.}",
year = "2012",
month = jul,
day = "5",
doi = "10.1002/jcc.22988",
language = "English",
volume = "33",
pages = "1554--1563",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "Wiley-Blackwell",
number = "18",

}

RIS

TY - JOUR

T1 - First-principles calculations on thermodynamic properties of BaTiO 3 rhombohedral phase

AU - Bandura, Andrei V.

AU - Evarestov, Robert A.

PY - 2012/7/5

Y1 - 2012/7/5

N2 - The calculations based on the linear combination of atomic orbitals have been performed for the low-temperature phase of BaTiO 3 crystal. Structural and electronic properties, as well as phonon frequencies were obtained using hybrid PBE0 exchange-correlation functional. The calculated frequencies and total energies at different volumes have been used to determine the equation of state and thermal contribution to the Helmholtz free energy within the quasiharmonic approximation. For the first time, the bulk modulus, volume thermal expansion coefficient, heat capacity, and Grüneisen parameters in BaTiO 3 rhombohedral phase have been estimated at zero pressure and temperatures form 0 to 200 K, based on the results of first-principles calculations. Empirical equation has been proposed to reproduce the temperature dependence of the calculated quantities. The agreement between the theoretical and experimental thermodynamic properties was found to be satisfactory.

AB - The calculations based on the linear combination of atomic orbitals have been performed for the low-temperature phase of BaTiO 3 crystal. Structural and electronic properties, as well as phonon frequencies were obtained using hybrid PBE0 exchange-correlation functional. The calculated frequencies and total energies at different volumes have been used to determine the equation of state and thermal contribution to the Helmholtz free energy within the quasiharmonic approximation. For the first time, the bulk modulus, volume thermal expansion coefficient, heat capacity, and Grüneisen parameters in BaTiO 3 rhombohedral phase have been estimated at zero pressure and temperatures form 0 to 200 K, based on the results of first-principles calculations. Empirical equation has been proposed to reproduce the temperature dependence of the calculated quantities. The agreement between the theoretical and experimental thermodynamic properties was found to be satisfactory.

KW - bulk modulus

KW - Grüneisen parameter

KW - heat capacity

KW - hybrid DFT calculations

KW - perovskite polymorphs

KW - phonon frequencies

KW - thermal expansion

KW - thermal free energy

UR - http://www.scopus.com/inward/record.url?scp=84861794234&partnerID=8YFLogxK

U2 - 10.1002/jcc.22988

DO - 10.1002/jcc.22988

M3 - Article

AN - SCOPUS:84861794234

VL - 33

SP - 1554

EP - 1563

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 18

ER -

ID: 43148834