MAGNETIC PROPERTIES OF Fe DEPOSITED ON W(110) SURFACE: EFFECTS OF O CONTAMINATION AND O2 ADSORPTION

We have investigated the adsorption sites and the electronic structure correlated with the magnetic properties of ultrathin Fe films on W(110) system using spin-polarized calculations within the density-functional approach with generalized gradient approximation by the pseudopotential plane-wave code. For one Fe monolayer (ML) on W(110) system the Fe atoms prefer to bind on the bridge adsorption sites of the W(110) surface, with an inward relaxation of −12.68%. The top and diagonal bridge sites investigated are energetically less favorable. We have shown that intermixing between Fe and W is unlikely: the surface ordered Fe–W alloy is unstable against the 1-ML Fe on W(110). While the control of oxygen element is known to be an important key to a perfect growth of Fe on W(110), its possible contamination is checked. Performing spin polarized calculations with the optimized geometry, the induced magnetic moments on W subsurface are obtained: the W atoms are always antiferromagnetically coupled to the Fe atoms, one exception being the case of the antiferromagnetic Fe surface where, due to frustration, the induced polarization on the W atoms is zero. The bridge site is the lower adsorption energy one for O2 molecular bonding perpendicular to the surface. In the case of O2 bonding parallel and oblique to the surface, it is always dissociated into two O atoms on Fe/W(110) surface through geometry optimization, for all considered sites.