Electronic and magnetic properties of fe monolayer on cr[110]

The electronic structure and the magnetism of Fe monolayer (ML) on Cr(ll0) are investigated by means of the all-electron full-potential linearized augmented plan-wave (FLAPW) method, based on the local density approximation (LDA), with a single slab approach. To investigate the magnetic structure we assumed three possible magnetic interlayer couplings: (i) a ferromagnetic Fe ML on an inplane antiferromagnetic (IAF) Cr( 110) surface [FM Fe/IAF Cr(ll0)]; (ii) a layer antiferromagnetic (LAF) couping between adjacent layers [LAF Fe/Cr(ll0)]; (iii) an in-plane antiferromagnetic (IAF) coupling [IAF Fe/Cr(ll0)]. From total energy calculations FM Fe/IAF Cr(ll0) is found to be more stable by 9 meV and 550 meV than those of LAF Fe/Cr(llO) and IAF Fe/Cr(llO), respectively. It is found that the magnetic moments of Fe in FM Fe/IAF Cr(llO), LAF Fe/Cr(ll0), and IAF Fe/Cr(llO) are 2.23 μ_B, 2.22 μ_B, and 1.75 μ_B, respectively, which are comparable to the calculated value (2.22 μ_B) of bulk Fe. Meanwhile, the magnetic moments at the subsurfaces Cr(S-1) are 0.20 μ_B, 0.03 μ_B, and 0.43 μ_B in FM Fe/IAF Cr(ll0), LAF Fe/Cr(ll0), and IAF Fe/Cr(ll0), respectively, which are signiflcantly reduced compared to the calculated value (0.59 μ_B) of bulk Cr. The work functions of FM Fe/IAF Cr(ll0), LAF Fe/Cr(ll0), and IAF Fe/Cr(ll0) are calculated to be 5.46 eV, 5.46 eV, and 5.62 eV, respectively.