Crystal structure, phase stability, and magnetism inNi3V

Abstract

The structural phase stability and magnetism of ${\mathrm{Ni}}_3$V are investigated using an all-electron total-energy local-(spin)-density approach for its cubic (L$1_2$), tetragonal (${\mathrm{DO}}_{22}$), and hexagonal (${\mathrm{DO}}_{19}$) crystal structures. In agreement with experiment, the paramagnetic ${\mathrm{DO}}_{22}$ structure is found to be the most stable phase. The L$1_2$ structure shows a ferromagnetic instability with a magnetic moment of 1 ${\mu }_B$ 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.