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First-principles Structural Stability in the Strontium-Titanium-Oxygen system
- Source :
- 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⟩
- Publication Year :
- 2006
- Publisher :
- HAL CCSD, 2006.
-
Abstract
- 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.
- Subjects :
- 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
Subjects
Details
- Language :
- English
- ISSN :
- 14786435
- Database :
- OpenAIRE
- Journal :
- 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⟩
- Accession number :
- edsair.doi.dedup.....85b33b3371ce5561cdd5b0465930ff4a