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We report synthesis, structural, magnetic, specific heat and DensityFunctional Theory (DFT) studies on MgCNi3 superconductor. PolycrystallineMgCNi3 samples are synthesized through standard solid state reaction route andfound to crystallize in cubic perovskite structure with space group Pm3m,without any detectable trace of Ni impurity. Both AC and DC magnetizationexhibited superconducting transition (Tc) at around 7.25 K. The lower criticalfield (Hc1) and irreversibility field (Hirr) are around 140 Oe and 11 kOerespectively at 2 K. The upper critical field (Hc2) being determined fromin-field AC susceptibility measurements is 11.6 kOe and 91.70 kOe with 50% and90% diamagnetism criteria respectively. Heat capacity (Cp) measurements arecarried out under applied field of up to 140 kOe and down to 2 K. TheSommerfeld constant ({\gamma}) and Debye temperature ({\Theta}D) as determinedfrom low temperature fitting of Cp(T) data to Sommerfeld-Debye model are 36.13mJ/mole-K2 and 263.13 K respectively. The Bardeen-Cooper-Schrieffer (BCS)parameter (2{\Delta}/KBTc) is around 3.62, suggesting MgCNi3 to be anintermediate coupled BCS superconductor with value {\lambda} = 0.69. Althoughthe density functional theory (DFT) calculations exhibited the compound to benon-magnetic but with spin fluctuations, the experimental isothermalmagnetization MH loops at 20, 50, 100, 200 and 300 K showed some ferromagneticnature in this compound with coercive field (Hc) of around 50 Oe at 20 K. TheNi3d states play dominant roles near the Fermi levels and there is stronghybridization between Ni3d and C2p states. It seems that MgCNi3 issuperconducting in close proximity of ferromagnetism.

Superconductivity in the vicinity of ferromagnetism in oxygen free perovskite MgCNi3: An experimental and DFT (Density Functional Theory) study