Fully relativistic surface green function and its application to surface spectroscopies

A fully relativistic layer-KKR formalism was developed and implemented for calculating the single-particle Green function in atomic layers parallel to crystalline surfaces magnetic and non magnetic materials: The method was applied to the calculation surface spectroscopies, such as low energy electron diffraction (LEED), angle-resolve ultraviolet photo emission spectroscopy (UPS), and photoelectron scattering. Numeric tests were performed for non magnetic actinide surfaces and magnetic Fe surface Theoretical angle-resolved UPS spectra are presented for uranium monolayers on Pt(111) and for f.c.c. u(lll) surfaces. We find that u island formation can take place if a peak in the UPS spectra appears just before the Fermi energy immediately as u is deposited on P and we suggest an experimental procedure for testing this prediction. An intensity map photo excited electrons from the 2p3/2 core states of Fe(110) surface is also show Sizable magnetic anisotropy is found due to the interference between exchange and spin-orbit interaction, which is suitable for studying a possible surface-induced magnetism actinide adlayers