The structural phase stability and magnetism of Ni3V are investigated using an all-electron total-energy local-(spin)-density approach for its cubic (L12), tetragonal (DO22), and hexagonal (DO19) crystal structures. In agreement with experiment, the paramagnetic DO22 structure is found to be the most stable phase. The L12 structure shows a ferromagnetic instability with a magnetic moment of 1B per formula unit. An important role is found for the second-neighbor d-d coupling in determining the electronic structure and the observed crystal structure.
ASJC Scopus subject areas
- Condensed Matter Physics