Interplay of electronic structure and bulk properties in 2D and 3D ternary carbonitrides from first principles
Langue
en
Article de revue
Ce document a été publié dans
Journal of Inorganic and General Chemistry / Zeitschrift für anorganische und allgemeine Chemie. 2004, vol. 630, n° 15, p. 2587-2598
Wiley-VCH Verlag
Résumé en anglais
The charge in electronic structure and hardness as inferred from the bulk modulus are investigated for model structures of ternary compounds...
The charge in electronic structure and hardness as inferred from the bulk modulus are investigated for model structures of ternary compounds...< Réduire
Mots clés en anglais
Carbonitrides
Bulk modulus
DFT
LDA
US-PP
ELF
ASW
Origine
Importé de halUnités de recherche