First-principles Structural Stability in the Strontium-Titanium-Oxygen system
| Autor: | E. Salinas, Claude Bernard, Alain Pasturel, Alexander Pisch, O. Le Bacq |
|---|---|
| Přispěvatelé: | Science et Ingénierie des Matériaux et Procédés (SIMaP), Université Joseph Fourier - Grenoble 1 (UJF)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Institut National Polytechnique de Grenoble (INPG)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de thermodynamique et physico-chimie métallurgiques (LTPCM), Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique de Grenoble (INPG), Laboratoire de physique et modélisation des milieux condensés (LPM2C), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Institut de Chimie du CNRS (INC)-Institut National Polytechnique de Grenoble (INPG) |
| Jazyk: | angličtina |
| Rok vydání: | 2006 |
| Předmět: |
Stereochemistry
chemistry.chemical_element Thermodynamics 02 engineering and technology Crystal structure engineering.material 01 natural sciences chemistry.chemical_compound Ruddlesden-Popper phase 0103 physical sciences [SPI.GPROC]Engineering Sciences [physics]/Chemical and Process Engineering 010306 general physics ComputingMilieux_MISCELLANEOUS Perovskite (structure) [PHYS]Physics [physics] Chemistry Space group [CHIM.MATE]Chemical Sciences/Material chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Structural stability Physical Sciences Strontium titanate engineering Orthorhombic crystal system 0210 nano-technology Titanium |
| Zdroj: | Philosophical Magazine Philosophical Magazine, Taylor & Francis, 2006, 86 (15), pp.2283-2292 Philosophical Magazine, Taylor & Francis, 2006, 86 (15), pp.2289-2298. ⟨10.1080/14786430500509047⟩ Philosophical Magazine, Taylor & Francis, 2006, 86 (15), pp.2283-2292. ⟨10.1080/14786430500509047⟩ |
| ISSN: | 1478-6435 |
| DOI: | 10.1080/14786430500509047⟩ |
| Popis: | International audience; First principles calculations have been made to theoretically interpret the structural stability of SrTiO3 as a function of pressure or strain. We show that the orthorhombic Pbnm structure is more stable than the ideal perovskite one due to rotations of TiO6 octahedra at high pressures or deformations of TiO6 octahedra at low pressures. Such a study is extended to the structural stability of the Ruddlesden-Popper Srn+1TinO3n+1 phases for n=1, 2 and 3, in which the lattice constraints are induced by the intercalation of SrO layers in the perovskite structure. |
| Databáze: | OpenAIRE |
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