First principle prediction of half-metallic ferromagnetism in zinc-blende MBi (M = Ca, Sr, Ba)

The first-principle calculations have been performed to investigate the zinc-blende compounds of alkaline elements with the Bi atom to find new half-metallic ferromagnets. It is found that CaBi, SrBi and BaBi are true half-metallic ferromagnets with the magnetic moment of 1 mu(B)/formula unit. Their half-metallicity can be maintained within a wide range of lattice constants. (c) 2006 Elsevier B.V. All rights reserved.