Comparative study of ab initio and tight-binding electronic structure calculations applied to platinum surfaces

S. Baud, C. Ramseyer, G. Bihlmayer, S. Blügel, C. Barreteau, M. C. Desjonquères, D. Spanjaard, and N. Bernstein

Phys. Rev. B 70, 235423 – Published 28 December 2004

Abstract

We have applied the full-potential linearized augmented plane-wave (FLAPW) ab initio method and the $s p d$ tight-binding (TB) model to the calculations of the surface energies $E_{S} (h k l)$ and relaxations of the three low-index [(111), (100), (110)] surfaces of platinum. The two methods give similar results, and in particular the anisotropy ratios $E_{S} (110) ∕ E_{S} (111)$ and $E_{S} (100) ∕ E_{S} (111)$ are very close. The calculation of surface energy of reconstructed $(1 \times 2)$ Pt(110) confirms that this face undergoes a missing-row reconstruction and the corresponding structural parameters agree well with experiment. The local densities of states (LDOS) calculated by each of the methods on the flat surfaces are almost the same. We have also investigated the $6 (111) \times (\bar{1} 11)$ vicinal surface and found a similar agreement for the LDOS.