Abstract
The electronic structures and magnetic properties induced by the substitution of Mg in MgCNi3 were investigated by performing the first-principles density functional calculations. It is confirmed that AlCNi3, GaCNi3, and InCNi3 are paramagnetic nonsuperconductors resulting from total energy, density of states at Fermi level, and electron-phonon coupling constant. A large peak of density of states lies on the Fermi level, resulting in ferromagnetism rather than superconductivity in NaCNi3. The substitution of dual elements for Mg, such as Al0.5Na0.5CNi3 and Al0.5Li0.5CNi3, was inspected too. Evaluating the electron-phonon coupling interaction, the possible superconductivity exists in near ferromagnetic Al0.5Na0.5CNi3.
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