First-principles structural stability in the Strontium-Titanium-Oxygen system

Olivier Le Bacq (1) , Elias Salinas (1) , Alexander Pisch (1) , Claude Bernard (1) , Alain Pasturel (2)

1 LTPCM - Laboratoire de thermodynamique et physico-chimie métallurgiques
2 LPM2C - Laboratoire de physique et modélisation des milieux condensés

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 Sr_n+1Ti_nO_3n+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.

Mots clés: Physical Sciences

Domaines: Physique [physics]

Olivier Le Bacq, Elias Salinas, Alexander Pisch, Claude Bernard, Alain Pasturel. First-principles structural stability in the Strontium-Titanium-Oxygen system. Philosophical Magazine, 2006, 86 (15), pp.2289-2298. ⟨10.1080/14786430500509047⟩. ⟨hal-00513648⟩