Electronic Structure Calculations on Cu(110) and Ni(110) Films With p(2 x 1) Oxygen Overlayers

• Published in: Vacuum 1989-09, Vol.41 (1-3), p.163-166
• Main Authors: Noffke, J, Weimert, B, Fritsche, L
• Format: Article
• Language: English
• ISSN: 0042-207X

Scalar--relativistic electronic structure calculations are reported on ultra-thin Cu(110) films and ferromagnetic Ni(110) films with p(2 x 1)-ordered O chemisorbed on either side of the respective film. The latter consists of three atomic layers of Cu or Ni metal and displays a missing row reconstruction as suggested by various experiments. The calculations are carried out within a relativistic version of the density functional theory. The exchange-correlation potential has been approximated by the familiar local expressions of Gunnarsson and Lundqvist, and of V. Barth and Hedin. In solving the scalar--relativistic Kohn--Sham equations, the full potential linearized augmented plane wave (FLAPW) method put forward by Freeman et al . has been used. The results on O--Cu(110) show only limited agreement with a Cu--O--Cu chain model that has been discussed in the literature and successfully been correlated with angular resolved photoemission data. In the case of O--Ni(110) a reduced ferromagnetic order of the top-most Ni layer is found, but there is a sizeable remnant moment of 0.42 bohr magnetons per atom concomitant with a finite magnetic moment of 0.17 bohr magnetons of the O atoms. The latter fact gives rise to a visible exchange splitting of the excited bands. This is in keeping with recent inverse photoemission experiments. 10 ref.--AA