Ab initio investigation of the crystal and electronic structures of the nitride fluoride ThNF

Samir F. Matar (1) , Michel Pouchard (1)

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

A revisit of the early crystal structure determination of rhombohedral ThNF is done using DFT based methods. From full geometry optimizations and energies, an insulating ground state with updated atomic coordinates is identified in better agreement with an iono-covalent chemical picture showing stronger Th-N bonding versus Th-F and d(Th-N) < d(Th-F). A comparison with tetragonal ThNCl homolog is presented.

Mots clés: Nitride fluoride; Crystal structure; Iono-covalent; DFT; Chemical bond

Domaines: Matériaux

Samir F. Matar, Michel Pouchard. Ab initio investigation of the crystal and electronic structures of the nitride fluoride ThNF. Solid State Sciences, 2013, 18, pp.123-126. ⟨10.1016/j.solidstatesciences.2013.01.007⟩. ⟨hal-00805008⟩