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DS: Dünne Schichten
DS 15: Harte Schichten II
DS 15.3: Vortrag
Dienstag, 18. März 1997, 12:15–12:30, PC 7
Structureformation in a-C:H and a-CNx Systems — •Th. K"ohler, F. Weich, G. Jungnickel, and Th. Frauenheim — Institut für Physik, Theoretische Physik III, TU Chemnitz, D-09127
The Density-Functional (DF) method is used to investigate the structureformation of a-C:H and
a-CNx systems at various densities and different hydrogen/nitrogen content.
The model structures are generated by applying molecular-dynamics, with the total
energy and forces calculated by a non-orthogonal (DF-LDA) tight-binding approach.
The applicability of this scheme has previously been demonstrated by an accurate description of a wide range of
systems, from molecules, clusters to crystalline phases[1],[2].
We discuss correlations between local bonding environment and structural, electronic and vibrational behaviour
of this amorphous systems in relation to their mass densities and stoichiometries. In case of amorphous Carbon Nitride
we present arguments for the instability of the low-compressibility C3N4 phase.
[1] D. Porezag, Th. Frauenheim, Th. Köhler, G. Seifert and R. Kaschner
, Phys. Rev. B, 51, 12947-12957, (1995).
[2] J. Widany, F. Weich, Th. Köhler, D. Porezag, Th. Frauenheim,
Diamond Relat. Mater. 5 (1996) 1031.