X-ray spectroscopy of the rare-earth nickelate <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LuNiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>LDA</mml:mi><mml:mo>+</mml:mo><mml:mi>DMFT</mml:mi></mml:math> study

Abstract

We present a computational study of resonant inelastic x-ray scattering (RIXS) and x-ray absorption in a representative rare-earth nickelate ${\mathrm{LuNiO}}_{3}$. We study the changes in the spectra across the metal-insulator/site-disproportionation transition. In particular, we address the question of site selectivity of the two methods in the disproportionated insulating phase and the signature of metal-insulator transition in the fluorescencelike feature of the RIXS spectra. To this end we use the local-density approximation $+$ dynamical mean-field theory approach combined with the configuration integration method to compute the core-level spectra.

Topics & Concepts