Electronic and magnetic properties of an Fe monolayer on Mo(110)

The electronic structure and the magnetism of an Fe monolayer on Mo(110) [1 Fe/Mo(110)] were investigated by means of the all-electron full-potential l inearized augmented plane-wave (FLAPW) method, based on the local density a pproximation (LDA), with a single slab approach to simulate the system. For an unrelaxed clean 1Fe/Mo(110)(assuming the Fe-Mo interlayer spacing to be the average value of the bulk Fe and the Mo interlayer spacings), we found the magnetic moment of the Fe to be 2.21 mu(B), which was almost the same as the calculated value (2.22 mu(B)) of the Fe bulk. For a relaxed clean on e determined from the total energy calculations, we found the magnetic mome nt of the Fe to be 2.15 mu(B) which was a little bit smaller than the calcu lated value (2.18 mu(B)) of Fe in a relaxed 1Fe/W(110) system. The total co ntact hyperfine field and the work function for relaxed (unrelaxed) 1Fe/Mo( 110) were calculated to be -158 kG (-168 kG) and 4.60 eV (4.59 eV), respect ively. The charge and the spin densities, as well as the layer projected de nsity of states, are presented to discuss the effects of band hybridization between the Fe and the Mo atoms on the magnetism of Fe.