The band structure of chemically ordered

This is the authors' abstract. We don't add key points for this paper.

Owing to surface diffusion, the molecular beam epitaxy (MBE) technique has made it possible to produce new binary alloy films by coevaporation on a single-crystal substrate in an ultrahigh vacuum. In this fashion, a hexagonal close-packed (hcp) structure of the compound with ferromagnetic and chemical order has been discovered recently which was not previously known in the bulk alloy equilibrium phase diagram. Using a tight-binding linear muffin-tin orbital (TB-LMTO) method for the electronic structure of , we treat first the reference case of the fcc phase and then the hcp phase. In this last phase we consider both the standard structure and a modified version of it. We perform the band-structure calculation in both the paramagnetic and ferromagnetic cases, and on the basis of a total energy calculation we arrive at the conclusion that the ferromagnetic phase of the structure is the most stable.