MISSING-ROW RECONSTRUCTED O P(2 X 1)/NI(110) AND O P(2 X 1)/CU(110) - AN ELECTRONIC-STRUCTURE STUDY

We report calculations on multilayer substrates of Cu(110) and Ni(110) which consist of 3 to 7 atomic layers and exhibit a missing-row reconstruction due to p(2 x 1)-ordered oxygen chemisorbed on either side of the substrate. The calculations are based on a scalar-relativistic version of the Kohn-Sham equations which are solved self-consistently by using the full potential augmented plane wave (FLAPW) method. The results are analyzed with reference to recent experimental and theoretical studies discussed in the literature. The chemical bonding of the first-layer nickel atoms to the oxygens leads to a reduction of their magnetic moment whereas the moments of the second substrate layer are enhanced. Moreover, the oxygen atoms pick up a small magnetic moment of about 0.1 Bohr magneton. This feature of surface magnetic behavior proves to be practically independent of the substrate thickness. A large portion of the experimental material (i.e., work function, photoemission data etc.) agrees fairly well with our results.