First principles study of the stability of SiNF

Emmanuel Betranhandy (1) , Gérard Demazeau (1) , Samir F. Matar (1)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux

Due to the simultaneous presence of both strongly ionic and covalent bonds, nitrofluorides are a new class of materials likely to lead to original properties in view of the uprise of nanotechnology in the case of a chemical bond ordering. Different structural setups are proposed for SiNF based on SiO2 polymorphs, on pyrite and fluorite-type structures. For all structures full geometry optimisations were carried out using a pseudo-potential method—VASP—built within the well-established density functional theory leading to propose a stishovite-derived orthorhombic structure as the most stable variety.

Mots clés: Silicon nitrofluorides; DFT; LDA; Ultra soft-pseudo-potentials; ASW

Domaines: Matériaux

Emmanuel Betranhandy, Gérard Demazeau, Samir F. Matar. First principles study of the stability of SiNF. Computational Materials Science, 2005, 34 (1), pp.22-34. ⟨10.1016/j.commatsci.2004.09.048⟩. ⟨hal-00022700⟩