Magnetic properties of Li2RuO3 as studied by NMR and LDA+DMFT calculations

Abstract

We present results of the combined study of the magnetic properties of Li2RuO3 by means of nuclear magnetic resonance (NMR) spectroscopy and theoretical dynamical mean-field theory (LDA+DMFT) calculations. The NMR data clearly show the onset of a thermal activation process in the high temperature region, T > 560 K, which is tentatively ascribed to the formation of the valence bond liquid. The LDA+DMFT calculations demonstrate that the magnetic response at these temperatures is mostly due to the xz/yz orbitals, while the xy orbitals of Ru still form molecular orbitals. Thus, Ru ions are in the orbital-selective state in the high temperature phase of Li2RuO3. © 2017 Pleiades Publishing, Inc.