Electronic structure and X-ray spectroscopic properties of YbNi2P2

Abstract

X-ray absorption spectrum at the Yb L3 edge and X-ray emission spectra of Ni and P at the K and L2,3 edges have been studied experimentally and theoretically in the mixed valent compound YbNi2P2 with ThCr2Si2 type crystal structure. The electronic structure of YbNi2P2 is investigated using the fully relativistic Dirac linear muffin-tin orbital (LMTO) band-structure method. The effect of the spin–orbit (SO) interaction and Coulomb repulsion U on the electronic structure of YbNi2P2 is examined in the frame of the LSDA + SO + U method. The core-hole effect in the final states as well as the effect of the electric quadrupole E2 transitions have been investigated. A good agreement between the theory and the experiment was found. Both the trivalent and the divalent Yb ions in YbNi2P2 are reflected in the experimentally measured Yb L3 X-ray absorption spectrum simultaneously. We found that the best agreement between the experimental spectrum and sum of the theoretically calculated Yb2+ and Yb3+ spectra is achieved with 73% ytterbium ions in 2+ state and 27% ions in 3+ state.