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Interplay of Electronic structure and bulk properties in 2D and 3D Ternary Carbonitrides from First Principles

Betranhandy, E. ; Matar, S.F. ; El-Kfoury, Ch. ; Weihrich, Richard ; Etourneau, J.


The changes in electronic structure and hardness as inferred from the bulk modulus are investigated for model structures of ternary compounds XC3N3 (X = B, Al, P, As, Ga) within the framework of density functional theory (DFT). The optimisations of the proposed two- (2D) and three-dimensional (3D) structures and the calculations of the bulk moduli are performed by a pseudo potential method. The ...


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