Electronic and structural properties of RuO2.

Abstract

We present ab initio total-energy calculations for the cohesive, structural, and electronic properties of ${\mathrm{RuO}}_{2}$ in the rutile structure. Our calculations were performed within the local-density approximation employing ``soft-core'' ab initio pseudopotentials and a plane-wave basis. Our calculated cohesive energy and structural parameters are within 10% and 2% of experimental values, respectively, as is typical of local-density calculations. We find good agreement between our theoretical density of states and experimental photoemission results and predict a Fermi surface which agrees well with experiment. Our results for this late transition-metal oxide show that the local-density approximation yields accurate electronic and structural properties for a ``weakly magnetic'' system.