First-principles structural stability in the strontium-titanium-oxygen system

• Published in: Philosophical magazine (Abingdon, England) Vol. 86; no. 15; pp. 2283 - 2292
• Main Authors: Le Bacq, O., Salinas, E., Pisch, A., Bernard, C., Pasturel, A.
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis Group 21-05-2006; Taylor and Francis; Taylor & Francis
• Subjects: Chemical and Process Engineering; Chemical Sciences; Condensed matter: structure, mechanical and thermal properties; Engineering Sciences; Exact sciences and technology; Inorganic compounds; Material chemistry; Physics; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; Inorganic compounds; Pressure effects; Space groups; Structure stability; Layered crystals; Transition element compounds; Perovskites; Electronic density of states; Lattice parameters; Ruddlesden Popper phase; Transition elements; Density functional method; Orthorhombic lattices; Strontium titanates; Cohesive energy; Crystal structure
• ISSN: 1478-6435; 1478-6443; 1478-6433
• DOI: 10.1080/14786430500509047

First principles calculations have been made to theoretically interpret the structural stability of SrTiO
3
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 TiO
6
octahedrons at high pressures or deformations of TiO
6
octahedrons at low pressures. Such a study is extended to the structural stability of the Ruddlesden-Popper Sr
n
+1
Ti
n
O
3
n
+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.