Early stages of oxidation of the Fe{001} surface: Atomic structure of the first monolayer

Adsorbate-Induced Restructuring of the Fe(100) Surface: Model Cluster Studies

“…The EMA was also used to describe relaxation of iron (100) surface due to adsorption of a nitrogen atom in a fourfold site [14]. Ab initio calculations indicate that oxygen in a fourfold site presents lowest energy configuration too [15-17], thus confirming the experimental results obtained with LEED [18] and LEIS (low energy ion scattering) [19] methods. EHT calculations show that a hollow in the non-reconstructed Fe(111) surface is the most preferential site for oxygen adsorption.…”

“…Previous more precise data obtained from LEED intensity analysis, as well as theoretical consideration confirm the locations of oxygen [15][16][17][18] and nitrogen [14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30] atoms. The EHT calculations performed in this study show full accordance in the case of oxygen adsorption.…”

Effect of oxygen on the magnetic coupling of a Mn thin film on Fe(001) substrate

“…In the case of the pure Fe(0 0 1) surface large outward relaxations of the first Fe-Fe layer spacing were found both in theory [47] and experiment [50,51]. LEED measurements [50] give 7.5% expansion of the first Fe-Fe interlayer spacing with respect to its value in the bulk, while Auger electron spectroscopy and ion scattering experiment [51] measured a value of 11% due to the surface oxidation of Fe(0 0 1). Full-potential calculations [47] on the other hand deduced a 23% adsorbate-induced surface relaxation as well as a large enhancement of the magnetic moment at the surface and the subsurface layers.…”

Density-functional study of oxidation at the Mn–Co interface

“…[33] versus Refs. [35,36]), apparently because of the proximity of a subsurface atom in the bcc (0 0 1) lattice. The magnetic moment of Co is never influenced drastically by oxygen; the moment on oxygen is small ($0.05-0.2l B ) and on the Mn(1 · 1) overlayer couples antiferromagnetically to Mn.…”