Ruban, Andrei1; Skriver, Hans Lomholt1; Nørskov, Jens Kehlet1
1 Department of Physics, Technical University of Denmark2 Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark
We present a database of 24 x 24 surface segregation energies of single transition metal impurities in transition-metal hosts obtained by a Green's-function linear-muffin-tin-orbitals method in conjunction with the coherent potential and atomic sphere approximations including a multipole correction to the electrostatic potential and energy. We use the database to establish the major factors which govern surface segregation in transition metal alloys. We find that the calculated trends are well described by Friedel's rectangular state density model and that the few but significant deviations from the simple trends are caused by crystal structure effects. [S0163-1829(99)05424-7].
Physical Review B (condensed Matter and Materials Physics), 1999, Vol 59, Issue 24, p. 15990-16000