(a) Unit cell of the simple cubic cg-N and (b) unit cell of the simple cubic cg-CN.
Enthalpies as a function of pressure (relative to cg-CN stucture) for proposed CN structures.
The calculated phonon frequencies of (a) GaSe and (b) b-InS at the ambient pressure.
The charge density differences of cg-CN in (110) plane.
The isosurface of the charge density for cg-CN within a supercell.
Calculated relations (EOS) for cg-CN together with those of diamond, cubic BN, , TaN, and TiN.
The phonon-dispersion curves for the cg-CN at ambient pressure.
Total and partial DOSs of cg-CN, the Fermi level is indicated by a vertical dashed line.
The formation enthalpies of cg-CN and relative to graphite and nitrogen as functions of pressure within the GGA and LDA levels. Lower inset: the formation enthalpies of cg-CN relative to and graphite within the GGA and LDA levels.
The calculated elastic constants and bulk moduli , as well as equilibrium volumes together with available experimental data and other computational results.
Bond parameters and hardness of the cg-CN compared with the calculated results for diamond and c-BN and transition metal nitrides.
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