Tetragonal crystalline carbon nitrides: theoretical predictions.
New tetragonal phases of crystalline carbon nitride (CN) and their atomic structures have been identified using a self-consistent-charge density-functional tight-binding method. A tetragonal rocksalt structure provides theoretical support to recent experimental evidence for a stoichiometric CN phase with tetragonal symmetry. A body-centered tetragonal CN phase with 1:1 stoichiometry is predicted to be highly stable and of interesting atomic structure with complicated C-C and N-N dimerizations along the c axis. The cubic-to-tetragonal transitions are carefully examined to understand the underlying mechanism.
Kim
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Department of Physics and High Pressure Science Center, University of Nevada, Las Vegas, 89154, USA.
Chen
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Köhler
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Elstner
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Frauenheim
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