Ab initio investigation of the crystal and electronic structures of the nitride fluoride ThNF
Idioma
en
Article de revue
Este ítem está publicado en
Solid State Sciences. 2013, vol. 18, p. 123-126
Elsevier
Resumen en inglés
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 ...Leer más >