Electronic and magnetic properties of Fe monolayer on Cr(110)

The electronic structure and the magnetism of Fe monolayer (ML) on Cr(110) are investigated by means of the all-electron full-potential linearized aug mented 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(1 10)]; (ii) a layer antiferromagnetic (LAF) couping between adjacent layers [LAF Fe/Cr(110)]; (iii) an in-plane antiferromagnetic (IAF) coupling [IAF F e/Cr(110)]. From total energy calculations FM Fe/IAF Cr(110) is found to be more stable by 9 meV and 550 meV than those of LAF Fe/Cr(110) and IAF Fe/C r(110), respectively. It is found that the magnetic moments of Fe in FM Fe/ IAF Cr(110), LAF Fe/Cr(110), and IAF Fe/Cr(110) are 2.23 mu(B), 2.22 mu(B), and 1.75 mu(B), respectively, which are comparable to the calculated value (2.22 mu(B)) Of bulk Fe. Meanwhile, the magnetic moments at the subsurface s Cr(S-1) are 0.20 mu(B), 0.03 mu(B), and 0.43 mu(B) in FM Fe/IAF Cr(110), LAF Fe/Cr(110), and IAF Fe/Cr(110), respectively, which are significantly r educed compared to the calculated value (0.59 mu(B)) of bulk Cr. The work f unctions of FM Fe/IAF Cr(110), LAF Fe/Cr(110), and IAF Fe/Cr(110) are calcu lated to be 5.46 eV, 5.46 eV, and 5.62 eV, respectively.