Electronic band structure and chemical bonding in the novel antiperovskite ZnCNi3 as compared with 8-K superconductor MgCNi3

Abstract

Energy band structure of the discovered ternary perovskite-like compound ZnCNi3 reported by Park et al (2004) as a non-superconducting paramagnetic metal was investigated using the FLMTO-GGA method. The electronic bands, density of states, Fermi surface, charge density and electron localization function distributions for ZnCNi3 are obtained and analyzed in comparison with the isoelectronic and isostructural 8K superconductor MgCNi3. The effect of external pressure on the electronic states of ZnCNi3 and MgCNi3 is studied.