Electronic and elastic properties of non-oxide anti-perovskites from first principles: Superconducting CdCNi3 in comparison with magnetic InCNi3

Abstract

Full-potential linearized augmented plane-wave method with the generalized gradient approximation for the exchange-correlation potential has been applied for the comparative study of structural, elastic, and electronic properties of the synthesized non-oxide anti-perovskites: superconducting CdCNi3 and magnetic InCNi3. The optimized lattice parameters, independent elastic constants (C11, C12, and C44), bulk modules B, compressibility β, shear modules G, and tetragonal shear modules G′ are evaluated. The numerical estimates of the elastic parameters of the polycrystalline InCNi3 and CdCNi3 ceramics are performed. The band structures, total and site-projected l-decomposed densities of states, the shapes of the Fermi surfaces, the Sommerfeld coefficients, and the molar Pauli paramagnetic susceptibility for these anti-perovskites are obtained and analyzed in comparison with the available theoretical and experimental data. From our calculations, the stoichiometric CdCNi3 and InCN3 are very much alike in both structural and elastic properties but differ in electronic properties. For InCNi3, the defect-induced magnetism associated with the indium vacancies or Ni atoms substituting for In was found.

Source-reported materials — not catalogue approval

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