Electronic and magnetic properties of 1Cr/1Fe/Cr(110)

The electronic structure and the magnetism of the Cr monolayer (ML) on 1Fe/ Cr(110) were investigated by means of the all-electron full-potential linea rized augmented plane-wave method, based on the local density approximation , with a single-slab approach. For the investigation of the magnetic struct ure, total energy calculations were done with three plausible magnetic inte rlayer couplings: (a) a ferromagnetic (FM) Cr ML on a FM Fe ML on in-plane antiferromagnetic (IAF) Cr(110) [FM Cr/FM Fe/IAF Cr(110)], (b) an IAF Cr ML on a FM Fe ML on IAF Cr(110) [IAF Cr/FM Fe/IAF Cr(110)], (c) IAF coupled C r/Fe/Cr(110) [IAF Cr/Fe/Cr(110)]. From the calculations, only IAF Cr/FM Fe/ IAF Cr(110) was found to be stable among the three interlayer couplings. Th e other two phases, IAF Cr/Fe/Cr(110) and FM Cr/FM Fe/IAF Cr(110), turned t o IAF Cr/FM Fe/IAF Cr(110) in a self-consistent procedure, indicating that the two phases are not even metastable. The magnetic moment of subsurface F e(S-L) in the IAF Cr/FM Fe/IAF Cr(110) was calculated to be 1.98 mu(B), whi ch is lower than the calculated value (2.22 mu(B)) of the bulk Fe. Meanwhil e, the magnetic moment of the surface Cr(S) was 1.75 mu(B) in the IAF Cr/FM Fe/IAF Cr(110), which is much larger than the calculated value (0.59 mu(B) ) of bulk Cr. The work function of IAF Cr/FM Fe/IAF Cr(110) was calculated to be 5.45 eV.