Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering

The metal-insulator transition (MIT) remains among the most thoroughly studied phenomena in solid state physics, but the complexity of the phenomena, which usually involves cooperation of many degrees of freedom including orbitals, fluctuating local moments, magnetism, and the crystal structure, have resisted predictive ab-initio treatment. Here we develop ab-initio theoretical method for correlated electron materials, based on Dynamical Mean Field Theory, which can predict the change of the crystal structure across the MIT at finite temperature. This allows us to study the coupling between electronic, magnetic and orbital degrees of freedom with the crystal structure across the MIT in rare-earth nickelates. We predict the electronic free energy profile of the competing states, and the theoretical magnetic ground state configuration, which is in agreement with neutron scattering data, but is different from the magnetic models proposed before. The resonant elastic X-ray response at the K-edge, which was argued to be a probe of the charge order, is theoretically modelled within the Dynamical Mean Field Theory, including the core-hole interaction. We show that the line-shape of the measured resonant elastic X-ray response can be explained with the “site-selective” Mott scenario without real charge order on Ni sites.