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

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

doi:10.1103/PhysRevB.71.014111

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

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

Department of Materials Engineering

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53 Scopus citations

Abstract

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 language	English
Article number	014111
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	71
Issue number	1
DOIs	https://doi.org/10.1103/PhysRevB.71.014111
State	Published - 1 Jan 2005

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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abstract = "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.",

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AB - 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.

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

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