Ab Initio Thermodynamics of BacSr1-cTiO3 Solid Solutions Academic Article uri icon


  • Based on ab initio calculations for a number of the BacSr(1−c)TiO3 (BST) superlattices, 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 BaTiO3 nanoregions in a predominantly SrTiO3 matrix and vice versa, which is confirmed by the Raman, polarization, ultrasonic, neutron diffraction, and diffusion experiments.

publication date

  • January 19, 2005