Ab initio investigation of the crystal and electronic structures of the nitride fluoride ThNF
Langue
en
Article de revue
Ce document a été publié dans
Solid State Sciences. 2013, vol. 18, p. 123-126
Elsevier
Résumé en anglais
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 ...Lire la suite >