Electronic structure, magnetism and superconductivity of MgCNi${}_3$

Abstract

The electronic structure of the newly discovered superconducting perovskite MgCNi${}_3$ is calculated using the LMTO and KKR methods. The states near the Fermi energy are found to be dominated by Ni-d. The Stoner factor is low while the electron-phonon coupling constant is estimated to be about 0.7, which suggests that the material is a conventional type of superconductor where T${}_C$ is not affected by magnetic interactions. However, the proximity of the Fermi energy to a large peak in the density of states in conjunction with the reported non-stoichiometry of the compound, has consequences for the stability of the results.

3 pages, 4 figures

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• BCS-like Superconductivity in MgCNi3
• Evidence for strong electron-phonon coupling in MgCNi_3
• Superconductivity near the vibrational mode instability in MgCNi3
• Carbon isotope effect in superconducting MgCNi_3
• Influence of Carbon Concentration on the Superconductivity in MgCxNi3
• Electronic Structure of ZnCNi3
• Theoretical search for superconductivity in Sc3XB perovskites and weak ferromagnetism in Sc3X (X = Tl, In, Ga, Al)
• Phonon spectrum and soft-mode behavior of MgCNi_3
• Thermopower and thermal conductivity of superconducting perovskite $MgCN{i}_3$
• X-ray absorption and optical spectroscopy studies of (Mg${}_{1-x}$Al${}_x$)B${}_2$
• Photoemission and x-ray absorption study of MgC_(1-x)Ni_3
• Pressure effects on the Tc of superconducting MgCxNi3
• Competition between the BCS superconductivity and ferromagnetic spin fluctuations in MgCNi${}_3$
• Electronic structure of Li2Pd3B and Li2Pt3B
• S-wave superconductivity probed by measuring magnetic penetration depth and lower critical field of MgCNi${}_3$ single crystals
• The suppression of superconductivity in Mn substituted MgCNi${}_3$
• Core pinning by intragranular nanoprecipitates in polycrystalline MgCNi_3
• The Effect of Ru substitution for Ni on the superconductivity in MgCNi3-xRux
• Role of C in MgC_xNi_3 investigated from first principles
• A first-principles comparison of the electronic properties of MgC_{y}Ni_{3} and ZnC_{y}Ni_{3} alloys
• Effect of Gd and Co content on electrochemical and electronic properties of La${}_{1.5}$Mg${}_{0.5}$Ni${}_7$ alloys: a combined experimental and first-principles study
• The effect of {11}^B substitution on the superconductivity in MgCNi3
• Vacancies, disorder-induced smearing of the electronic structure, and its implications for the superconductivity of anti-perovskite MgC${}_{0.93}$Ni${}_{2.85}$
• The effect of Fe and Ru substitution for Ni on the thermopower in MgCNi_3
• Effect of Boron substitution on the superconductivity of non-oxide perovskite MgCNi3
• Compositional disorder and its influence on the structural, electronic and magnetic properties of MgC(Ni_{1-x}Co_{x})_{3} alloys using first-principles
• The mechanical relaxation study of polycrystalline MgCNi3
• Superconductivity in the vicinity of ferromagnetism in oxygen free perovskite MgCNi3: An experimental and DFT (Density Functional Theory) study
• Optical properties of $MgCN{i}_3$ in the normal state