Ab initio thermodynamics of Ba cSr (1-c)TiO 3 solid solutions

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

Research output: Contribution to journalArticlepeer-review

49 Scopus citations


Based on ab initio calculations for a number of the Ba cSr (1-c)TiO 3 (BST) super-lattices, we developed a thermodynamic approach to these solid solutions. In particular, we calculate the BST phase diagram and show that at relatively low temperatures (below 400 K for c=0.5 and 300 K for c=0.1) the spinodal decomposition of the solid solution occurs. As a result, we predict for small Ba concentrations formation of BaTiO 3 nanoregions in a predominantly SrTiO 3 matrix and vice versa, which is confirmed by the Raman, polarization, ultrasonic, neutron diffraction, and diffusion experiments.

Original languageEnglish
Article number014111
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number1
StatePublished - 1 Jan 2005

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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