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Interplay of Electronic Structure and Bulk Properties in 2D and 3D Ternary Carbonitrides from First Principles
Author(s) -
Betranhandy E.,
Matar Samir F.,
ElKfoury Ch.,
Weihrich R.,
Etourneau J.
Publication year - 2004
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200400401
Subject(s) - ternary operation , bulk modulus , electronic structure , crystallography , density functional theory , materials science , moduli , electronic band structure , chemistry , condensed matter physics , computational chemistry , physics , quantum mechanics , computer science , programming language
The changes in electronic structure and hardness as inferred from the bulk modulus are investigated for model structures of ternary compounds XC 3 N 3 (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 electronic structures are calculated with the augmented sphere wave method (ASW). The obtained hardness for 2D BC 3 N 3 system (B 0 ∼ 220 GPa) points to a magnitude close to that of graphitic C 3 N 4 . For heavier X atoms it decreases rapidly. This is equally observed for the 3D systems examined in the β‐C 3 N 4 structure for which B 0 (β‐BC 3 N 3 ) amounts to ∼330 GPa. Within the magnitude of the well known hard material cubic BN, the BC 3 N 3 phases can be predicted as candidates for ultra hard materials. The electronic effect induced by the chemical nature of the X substitutional was examined according to its position in the periodic table i.e. X III or X V . Both, band structures and the electron localisation function (ELF) were used for this analysis. The ELF plots show a decreasing covalency with heavier X‐atoms. Potential applications of the devised systems are proposed such as dopings with atoms (Li, rare gas) and molecules (N 2 ).