Interplay of electronic structure and bulk properties in 2D and 3D ternary carbonitrides from first principles

Emmanuel Betranhandy (1) , Samir F. Matar (1) , Charbel El-Kfoury (2) , Jean Etourneau (1) , Richard Weihrich (3)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 Faculté de génie – section II
3 Institut für Anorganische Chemie

The charge in electronic structure and hardness as inferred from the bulk modulus are investigated for model structures of ternary compounds...

Mots clés: Carbonitrides; Bulk modulus; DFT; LDA; US-PP; ELF; ASW

Domaines: Matériaux

Emmanuel Betranhandy, Samir F. Matar, Charbel El-Kfoury, Jean Etourneau, Richard Weihrich. Interplay of electronic structure and bulk properties in 2D and 3D ternary carbonitrides from first principles. Journal of Inorganic and General Chemistry / Zeitschrift für anorganische und allgemeine Chemie, 2004, 630 (15), pp.2587-2598. ⟨10.1002/zaac.200400401⟩. ⟨hal-00156733⟩