Calculated Optical Properties of RuO2

We performed a first-principle, computational study of the optical properties of ruthenium dioxide. Our method employed a local density potential and the linear combination of atomic orbitals (LCAO). We circumvented a recently discovered spurious effect that is inherently associated with basis sets in variational calculations of the Rayleigh-Ritz type. Consequently, a significantly new feature of our method consists of the implementation of the Bagayoko, Zhao, and Williams (BZW) procedure. We present our findings on the electronic structure and the optical properties of RuO2. We provide detailed computational results on the real and imaginary part of the dielectric function. We compare these results with experimental measurements. To our knowledge, this work reports the first theoretical results on the dielectric function of RuO2. The agreement with measurements, within the applicable uncertainties, is very good.