The Ni 2p X-ray photoemission spectrum (Ni 2p XPS) of the linear-chain nickelate Y2BaNiO5 is calculated by a Ni5O26 cluster model, adopting the numerically-exact diagonalization method based on the Lanczos algorithm. Particular attention is paid to how the Ni 2p core–hole charge is screened by the Ni 3d–O 2p valence electron system. The result shows that the leading d9L peak of the Ni 2p XPS has two components, as in the case of the Ni 2p XPS of NiO, where L denotes a ligand hole. The hole distribution analysis shows the importance of “nonlocal screening” that the Ni 3d holes apart from the core–hole site actively participate in the core–hole screening, and it also shows that the “local screening” is realized in the lowest-energy final state. The calculated spectrum of Y2BaNiO5 well reproduces that obtained experimentally.
ASJC Scopus subject areas
- Physics and Astronomy(all)