Multilayer-relaxed structure of the (1 x 2) Pt(110) surface

The multilayer-relaxed structure and electronic properties of the (1 x 2) Pt(110) surface have been investigated by the self-consistent all-electron full-potential linearized augmented plane-wave method. The relaxed geometry, determined by total energy and atomic force calculations, shows large contractions in the first and second interlayer spacings, significant buckling in the third layer, and a lateral displacement in the fourth (center) layer of the slab. In general, our calculated results are consistent with experimental data. The microscopic origin of the relaxed structure is discussed using the calculated electronic structures. The large inward relaxation of the surface atoms is attributed to the more localized nature of their 5d electrons, which weakens the d-d hybridization. [S0163-1829(99)06804-6].