M. Brejnak

TL;DR: In this article, it was shown that the coherent potential approximation in the dilute alloy limit based on a simple model density of states leads to a very simple rule of the surface segregation in dilute binary transition metal alloys.

TL;DR: In this article, the surface segregation in CoNi, IrPt and RhPt is calculated within the coherent potential approximation, assuming that the metals form substitutional alloys and only diagonal disorder is taken into account.

TL;DR: In this paper, the surface segregation effect in transition metal alloys is described with the use of the tight-binding linear-muffin-tin orbital method in the coherent potential approximation to calculate the band contribution to the alloy free energy.

TL;DR: In this paper, the surface segregation of hydrogen isotopes in ordered transition-metal hydrides is studied under the following assumptions: (i) each hydrogen isotope atom vibrates independently, (ii) the vibrations are harmonic (therefore, in particular, the frequencies of the various isotopes at equivalent positions are scaled by the square root of their mass ratio).

TL;DR: In this article, the multilayer relaxation at the surface for transition metals can be described with a good accuracy within the semi-empirical tight-binding scheme provided that: (i) the effect of the surface on the d-band density of states is calculated accurately enough, (ii) local neutrality condition is imposed and (iii) the layer stability condition was imposed.