Ground state analysis of XCNi 3 (X=Mg, Zn, and Ga) from first-principles
Abstract
The ground state properties of recent antiperovskite MgCNi 3 and related systems ZnCNi 3 and GaCNi 3 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.
- Publication:
-
Physica B Condensed Matter
- Pub Date:
- January 2011
- DOI:
- 10.1016/j.physb.2010.10.064
- Bibcode:
- 2011PhyB..406..265B