Betranhandy, E. and Matar, S. F. and El-Kfoury, C. and Weihrich, Richard and Etourneau, J. (2004) Interplay of electronic structure and bulk properties in 2D and 3D ternary carbonitrides from first principles. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 630 (15). pp. 2587-2598. ISSN 0044-2313, 1521-3749
Full text not available from this repository. (Request a copy)Abstract
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 electronic structures are calculated with the augmented sphere wave method (ASW). The obtained hardness for 2D BC3N3 system (B-0 similar to 220 GPa) points to a magnitude close to that of graphitic C3N4. For heavier X atoms it decreases rapidly. This is equally observed for the 3D systems examined in the beta-C3N4 structure for which B-0 (beta-BC3N3) amounts to similar to330 GPa. Within the magnitude of the well known hard material cubic BN, the BC3N3 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).
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ULTRA-HARD MATERIALS; BRILLOUIN-ZONE INTEGRATIONS; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; SUPERHARD MATERIALS; CARBON NITRIDES; SINGLE-CRYSTAL; SEARCH; STOICHIOMETRY; carbonitrides; bulk modulus; DFT; LDA; US-PP; ELF; ASW |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 27 Jul 2021 09:21 |
| Last Modified: | 27 Jul 2021 09:21 |
| URI: | https://pred.uni-regensburg.de/id/eprint/38294 |
Actions (login required)
 |
View Item |
