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• W2009556470 abstract "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." @default.
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• W2009556470 date "2001-01-22" @default.
• W2009556470 modified "2023-10-02" @default.
• W2009556470 title "Tetragonal Crystalline Carbon Nitrides: Theoretical Predictions" @default.
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• W2009556470 doi "https://doi.org/10.1103/physrevlett.86.652" @default.
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