O- and Na-Induced Surface States on Paramagnetic Ni

Geometrical, spectroscopic, and magnetic properties of an oxygen atom adsorbed on the Ni(100) surface

“…The same general feature has been recently found in an SW-LSD calculation for the 0-Ni (110) system [41]. A decrease of the individual magnetic moments of nickel atoms near the adsorbate has also been observed experimentally [42].…”

U.V. photoemission from sulphur saturated (100) and (110) nickel surfaces

“…Theoretically, our results can be compared to the few calculations done on the chalcogen (100) Ni adsorption systems [8,9]. The most significant work is that of R. V. Kasowski [9] in which the electronic states of a paramagnetic (100) Ni film overlayed with ordered oxygen atoms have been calculated by a linear combination of muffin-tin orbital technique. Supposing that the chalcogen atoms are in fourfold sites above the hollow of the (100) surface, as suggested by Leed [10], his results are the following.…”

Self-Consistent Quantum Theory of Chemisorption: H on Si(111)

“…For reasons not completely understood, in a constant ambient Zn concentration, the concentration of Zn incorporated in the crystal appears to increase gradually during growth. 6 Therefore full compensation occurs near the middle of the Zndoped layer, where the resistivity of, the material increases suddenly by several orders of magnitude. A large-area Ohmic connection is soldered to the edge of the n-type layer while a point contact rests on the semi-insulating layer.…”

“…Si-H bond lengths are experimentally known to be close to the sum of the covalent radii for a wide variety of molecules, 3 so the desired geometry is empirically well determined. The saturation of all bonds reflects itself in the absence of partially occupied bands of surface states, which is a useful simplification 0 The vast majority of previous studies of the electronic structure of the chemisorptive bond have used empirical models, generally with a single adatom orbital coupled to some representation of the solid Bloch states 0 4 A few "firstprinciples" calculations have recently been reported treating chemisorption on very small clusters (self-consistent), 5 on slabs (non-selfconsisten), 6 and within a semi-infinite jellium model (self-consistent). 7 The calculations reported here improve upon all of these previous studies by incorporating the following characteristics: (1) They are "firstprinciples" calculations.…”