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The surface core-level binding-energy shift (SCLS) of Pd at the Ag c Pd 1−c (111) surface is calculated as a function of bulk concentration of the alloy. The equilibrium volume and the surface concentration profile used in the calculations refer to the 0K case. The SCLSs are evaluated within the Z+1 approximation. The results are analysed using the mixing enthalpy of the alloy and...
We put forward a technique for calculating the surface segregation profile in substitutional disordered alloys. The surface internal energy and the effective bulk and surface chemical potentials are calculated using the full charge density exact muffin-tin orbitals method, combined with the coherent potential approximation. The application of our approach is demonstrated to the close-packed surface...
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