The electronic structure and magnetic properties of the weak itinerant ferromagnet Ni3Al are investigated using the local-density self-consistent full-potential linearized-augmented-plane-wave method. At the experimental lattice constant, the ferromagnetic state is slightly lower in energy (1 mRy) than the paramagnetic state. The magnetic moment is 0.15B per Ni atom. The band structures and Fermi surfaces of both the paramagnetic and ferromagnetic phases are presented. Results are compared with experiment and with previous calculations. The shape of the Fermi surface is substantially modified by the exchange splitting. Remaining differences from experiment are explained by taking spin-orbit coupling into account.
ASJC Scopus subject areas
- Condensed Matter Physics