Interplay of electronic structure and bulk properties in 2D and 3D ternary carbonitrides from first principles
Idioma
en
Article de revue
Este ítem está publicado en
Journal of Inorganic and General Chemistry / Zeitschrift für anorganische und allgemeine Chemie. 2004, vol. 630, n° 15, p. 2587-2598
Wiley-VCH Verlag
Resumen en inglés
The charge in electronic structure and hardness as inferred from the bulk modulus are investigated for model structures of ternary compounds...
Palabras clave en inglés
Carbonitrides
Bulk modulus
DFT
LDA
US-PP
ELF
ASW