Ground state analysis of XCNi3 (X¼Mg, Zn, and Ga) from first-principles

The ground state properties of recent antiperovskite MgCNi3 and related systems ZnCNi3 and GaCNi3 are studied using full-potential augmented plane waves method. The obtained quantities agree well with the recent experiments and theoretical data. The band structure is dominated by the Ni d band as shown in the charge density and density of states. Besides, the effect of external pressure has been addressed.