Abstract
We present a first-principles investigation within the density functional theory on the structural, elastic and electronic properties of CdCNi 3 and MgCNi 3. The calculated lattice parameters of CdCNi 3 and MgCNi 3 are in good agreement with the available experimental data. The independent elastic constants are derived from the second derivative of total energy as a function of strain. Furthermore, the elastic modulus and Debye temperatures of CdCNi 3 and MgCNi 3 are predicted. The Ni-3d states play dominant roles near the Fermi levels for both the two compounds, and there is strong hybridization between Ni-3d and C-2p states. Our results also show that CdCNi 3 is quite similar in bonding characteristic to MgCNi 3. The spin-polarized calculations and the fixed spin-moment calculations indicate that both CdCNi 3 and MgCNi 3 have stable non-magnetic state.
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