First-principles study of oxygen adsorption on Fe(110) surface

Oxygen adsorption on Fe(110) surface revisited

“…The calculated surface energy 2.43 J/m 2 (2.41 J/m 2 [41]) is in very good agreement with experimental data (in parenthesis) and other theoretical results (2.37 J/m 2 [39]; 2.41 J/m 2 [27]). Our calculations yield a work function of 4.77 eV, very close to the experimental value (4.80 eV [42]) and those resulting from other calculations (4.76 eV [39], 4.72 eV [27]). In agreement with previous calculations, due to the reduced coordination the magnetic moment on surface Fe atoms of the topmost layer is enhanced to about 2.59 μ B .…”

“…For the Brillouin zone integrations a 12 × 12 × 12 Monkhorst-Pack grid of special k-points was used. The calculated equilibrium lattice constant, 2.830 Å, is in good agreement with experiment (2.866 Å [34]) and other theoretical results (e.g., 2.83 Å [33]; 2.836 [27]). The calculated bulk modulus (180 GPa) overestimates the measured value (172 GPa [35]) by less than 5% and is between that resulting from other DFT calculations (174 GPa [33]; 189 GPa [36]).…”

“…These values are in very good qualitative and quantitative agreement with experimental findings (Δ 12 = 1 ± 2% [37]; 0.5% [38]; Δ 23 = 0.5 ± 2 Δ 23 = 0.5 ± 2 % [37]). They also compare well with other calculations [27,39,40]. It is worth noting that all previous calculations [27,39,40] did not reproduce a small expansion of the topmost layer distance, d 12 , which was observed experimentally and is captured by the present more refined calculations.…”

“…They also compare well with other calculations [27,39,40]. It is worth noting that all previous calculations [27,39,40] did not reproduce a small expansion of the topmost layer distance, d 12 , which was observed experimentally and is captured by the present more refined calculations. However, the relaxations are small, and the differences may be in the range of the calculational error.…”

“…Moreover, the other high-symmetry adsorption places being considered have been reported as unstable [4,26]. Thus, oxygen adsorption in longbridge sites is commonly assumed as the most stable and is used to interpret the superstructures formed on the Fe(110) surfaces, and their stability [27].…”