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

Результат исследований: Научные публикации в периодических изданияхстатья

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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.

Язык оригиналаанглийский
Страницы (с-по)1554-1563
Число страниц10
ЖурналJournal of Computational Chemistry
Номер выпуска18
СостояниеОпубликовано - 5 июл 2012

Предметные области Scopus

  • Химия (все)
  • Вычислительная математика

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