Band structure and cluster model calculations of LaNiO3 compared to photoemission, O 1s X-ray absorption, and optical absorption spectra

We present results for the density of states (DOS), the spectral weight, and the dielectric function ε2. The calculations are compared to previous photoemission (PES), O 1s X-ray absorption (XAS), as well as optical absorption spectra. Both band structure and cluster model results are in good agreement with the experimental data. We point out that this concordance is very rare and far from trivial; we argue that this may be due to the unusual characteristics of the ground state of LaNiO3.Graphical abstract

Source: Physics Letters A - June 15, 2019 Category: Physics Source Type: research