Surface atomic forces and multilayer relaxation of W(001), W(110) and Fe/W(110)

First-principles calculation of structural and magnetic properties for Fe monolayers and bilayers on W(110)

“…A 3.6% downward relaxation was found for the top layer with a 9 ML W(110) slab. Our result is in disagreement with a recent calculation 22 . However, in that study, only three substrate W(110) layers were employed.…”

“…Earlier experimental work done by Albrecht et al 8 22 showed that the Fe-W interlayer spacing is contracted by 3.1% with respect to the average theoretical bulk bcc(110) Fe and W interlayer spacings. The magnetic moment for the Fe layer is 2.17 µ B similar to the bulk value.…”

Strain relaxation in small adsorbate islands: O on W(110)

“…This is in qualitative agreement with the previous theoretical estimates. 35,36 We note, however, that our surface stress values are larger than the average surface stress of However, experimental values do exist for a related quantity which contributes to the surface stresses: the surface energy. 19 Our calculated surface energy of 3.5 J/m 2 is within the range of the available experimental data, 2.8 -3.7 J/m 2 .…”

Core-level spectroscopy of the Pd/W(110) interface: Evidence of long-range Pd-island–W interactions at submonolayer Pd coverages

“…It was speculated that this next-nearest-neighbor shift is the result of the Fe layer inducing a change in relaxation of the near-surface W layers, which produces the core-level shift of the second-layer W atoms [69]. This explanation is supported by several ab initio structure calculations of the Fe/W(110) interface, all of which indicate an outward displacement (+3.3 ± 0.2 % [70], +4.0% [71], +4.6% [72]) of the first-layer W atoms upon deposition of a ps Fe ML. Photoelectron-diffraction [64] and X-ray-diffraction [73] measurements are consistent with the theoretically calculated values.…”