Interplay of electronic structure and bulk properties in 2D and 3D ternary carbonitrides from first principles
Language
en
Article de revue
This item was published in
Journal of Inorganic and General Chemistry / Zeitschrift für anorganische und allgemeine Chemie. 2004, vol. 630, n° 15, p. 2587-2598
Wiley-VCH Verlag
English Abstract
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...Read less <
English Keywords
Carbonitrides
Bulk modulus
DFT
LDA
US-PP
ELF
ASW
Origin
Hal imported