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Carbon-nitrides:
Several crystalline carbon nitride (CN) phases have been
investigated using a self-consistent-charge density-functional
tight-binding method. Tet-rocksalt phase provides theoretical
support to recent experimental evidence for a CN phase with tetragonal
symmetry. New BCT phase was identified as the most stable phase.
We found tetragonal symmetry is more energectically favor to cubic
symmetry for carbon-nitride system. Cohesive energies, bulk modulus,
and volume changes of various CN phases show strong dependancy
on the nitrogen content.
Further reading:
E. Kim et al.,
,
Phys. Rev. Lett. 86, 652 (2001).
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Eunja Kim, University of Nevada Las Vegas
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