Abstract
Surface stress was determined using a composite elastic model for the relaxed seven-monolayerW(001) slab. The W(001) surface was found to be under a strong tensile stress of4.46 mRyd/bohr2 (3.47 N m−1). The composite elastic model was further extended to determine the surface stress where thereis an Fe overlayer on the W substrate. It was found that the surface tensile stress increases to6.71 mRyd/bohr2 (5.22 N m−1) after deposition of one monolayer of Fe. This is an increase of almost 50%. The effect ofadsorbates on the surface stress is discussed in terms of anisotropic bonding of thed orbitals. By comparing spin-polarized and non-spin-polarized calculations, it was foundthat magnetization of the Fe overlayer is favoured in terms of minimizing the total energyand reducing surface stress.
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