On-site correlation in valence and core states of ferromagnetic nickel

[摘要] We present a method which allows us to include narrow-band correlation effects in the description of both valence and core states and we apply it to the prototypical case of nickel. The results of an ab initio band calculation are used as input mean-field eigenstates for the calculation of self-energy corrections and spectral functions according to a three-body scattering solution of a multiorbital Hubbard Hamiltonian. The calculated quasiparticle spectra show a remarkable agreement with photoemission data in terms of bandwidth, exchange splitting, satellite energy position of valence states, and spin polarization of both the main line and the satellite of the 3p core level.

[关键词] PARTICLE BAND-STRUCTURE;TRANSITION-METALS;PHOTOEMISSION SPECTRA;SPIN POLARIZATION;SELF-ENERGY;NI;FE;LEVEL;SYSTEMS;HOLE