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

TL;DR

This study investigates the electronic structure and bonding in the novel antiperovskite ZnCNi3, comparing it with the superconductor MgCNi3, to understand differences in their properties and effects of pressure.

Contribution

It provides a detailed computational analysis of ZnCNi3's electronic properties and compares them with MgCNi3, highlighting differences related to superconductivity and bonding.

Findings

ZnCNi3 is a non-superconducting paramagnetic metal.

Differences in electronic structure explain the lack of superconductivity in ZnCNi3.

External pressure affects the electronic states of both compounds.

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.