Stability of carbon nitride solids

Amy Y. Liu, Renata M. Wentzcovitch

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430 Scopus citations


An ab initio variable-cell-shape molecular-dynamics algorithm is used to investigate the stability of three carbon nitrides with composition C3N4. The hexagonal β-C3N4 structure, which has been the subject of earlier investigations, is refined and its metastability is verified. Two other metastable structures are identified: a structure resembling zinc-blende CN with one C vacancy per cubic cell and a structure resembling graphitic CN with one C vacancy per four N sites. Both the refined β phase and the cubic phase have compressibilities comparable to that of diamond. The graphitic and the β phases lie very close in energy and are slightly favored over the cubic phase.

Original languageEnglish (US)
Pages (from-to)10362-10365
Number of pages4
JournalPhysical Review B
Issue number14
StatePublished - 1994


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