The electronic properties and the nature of interatomic interactions in the new 'superstoichiometric' metal-like titanium carbonitride Ti2CN4 with the spinel structure have been predicted using the ab initio DFT-DV calculaions of large clusters.
M. V. Ryzhkov and A. L. Ivanovskii, Mendeleev Commun., 2001, 11, 184 DOI: 10.1070/MC2001v011n05ABEH001488
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