Electronic states of RuO2 using hybrid functionals

Abstract

To describe the electronic properties of transition metal oxides proper description of the strong correlations of d electrons is needed. In addition to the DFT+U approach the hybrid functionals are also used for such description in recent studies. In this paper we present electronic structure of the rutile phase of RuO2. Crystal parameters are determined using PBE0 hybrid functional. After determining the lattice parameters using PBE0, a few more hybrid functionals are modeled varying the mixing of PBE exchange with the Fockexchange. The mixing leads to the band gap opening caused by the 4d band as found in DFT+U calculations by other workers. The results are discussed and compared with other theories and experiments.