Ab initio thermodynamics of BacSr(1-c)TiO3 solid solutions
| Autor(en): | Fuks, D Dorfman, S Piskunov, S Kotomin, EA |
Stichwörter: | BEHAVIOR; EFFECTIVE CORE POTENTIALS; ENERGY; EQUILIBRIUM DIAGRAM; Materials Science; Materials Science, Multidisciplinary; MOLECULAR CALCULATIONS; PEROVSKITE FERROELECTRICS; Physics; Physics, Applied; Physics, Condensed Matter; RAY DIFFUSE-SCATTERING; THIN-FILMS; TRANSITION; YBA2CU3O6+X OXIDES | Erscheinungsdatum: | 2005 | Herausgeber: | AMER PHYSICAL SOC | Journal: | PHYSICAL REVIEW B | Volumen: | 71 | Ausgabe: | 1 | Zusammenfassung: | 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. |
ISSN: | 24699950 | DOI: | 10.1103/PhysRevB.71.014111 |
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geprüft am 15.05.2024
