The predominance of the rutile phase of SnO2: first principles study

Samir F. Matar (1) , D. Jung (2) , Mass A. Subramanian (3)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 Department of Chemistry
3 Department of Chemistry

The existence of SnO2 only in the rutile ground state structure is addressed comparatively to the anatase TiO2 structure from ab initio. After full geometry optimizations the energy-volume equations of states are established showing a large stabilization of the rutile structure versus anatase, contrary to TiO2 which has the anatase ground state structure close in energy to rutile, in agreement with recent theoretical work. These trends are interpreted based on the analysis of the chemical bond for pair interactions: Sn(Ti)-O and O-O and the iono-covalent characters of the two compounds.

Mots clés: Insulators; Crystal structure and symmetry; Phase transitions; Crystal chemistry

Domaines: Matériaux

Samir F. Matar, D. Jung, Mass A. Subramanian. The predominance of the rutile phase of SnO2: first principles study. Solid State Communications, 2012, 152 (5), pp.349-353. ⟨10.1016/j.ssc.2011.12.017⟩. ⟨hal-00663468⟩