BacSr1-cTiO3 perovskite solid solutions: Thermodynamics from ab initio electronic structure calculations

S. Piskunov, S. Dorfman, D. Fuks, E. A. Kotomin

Research output: Contribution to journalConference articlepeer-review

3 Scopus citations


We suggest theoretical prediction for BacSr 1-cTiO3 perovskite solid solutions (BST) combining ab initio DFT/B3PW calculations and alloy thermodynamics. This approach is based on calculations of a series of ordered super-structures in Ba-Sr simple cubic sublattice immersed in the rest TiO3 matrix. Although these structures are unstable with respect to the decomposition, the results of total energy calculations allow us to extract the necessary energy parameters and to calculate the phase diagram for the solid solutions (alloys). A novel approach applied to the BST system enables to predict that at T > 400 K Ba and Sr atom distribution is random. But below this temperature at small c Ba atoms aggregate into nanoclusters, thus leading to the formation of Ba-rich complexes of "almost pure" BaTiO3 (BTO) in mostly SrTiO3 (STO) matrix. At large c the formation of analogous SrTiO3 complexes in BaTiO3 is predicted.

Original languageEnglish
Pages (from-to)478-484
Number of pages7
JournalMicroelectronic Engineering
Issue number2-4
StatePublished - 1 Aug 2005
EventThe Proceedings of the 2nd International Symposium on Nano- and Giga-Challenges in Microelectronics -
Duration: 12 Sep 200417 Sep 2004


  • Ab initio thermodynamics
  • BaSrTiO solid solutions
  • Electronic structure calculations
  • Hybrid density functional calculations

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Surfaces, Coatings and Films
  • Electrical and Electronic Engineering


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