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

^*Šī darba korespondējošais autors

Ben-Gurion University of the Negev
Technion-Israel Institute of Technology
Osnabrück University
Max Planck Institute for Solid State Research

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

53 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Raksta numurs	014111
Žurnāls	Physical Review B - Condensed Matter and Materials Physics
Sējums	71
Izdevuma numurs	1
DOIs	https://doi.org/10.1103/PhysRevB.71.014111
Publikācijas statuss	Publicēts - janv. 2005

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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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