Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation

We present a systematic investigation of the role and importance of excitonic effects on the optical propertiesof transitions metal oxide perovskites. A representative set of 14 compounds has been selected, including3d(SrTiO3, LaScO3,LaTiO3,LaVO3,LaCrO3,LaMnO3, LaFeO3, and SrMnO3), 4d(SrZrO3, SrTcO3,andCa2RuO4)and5d(SrHfO3,KTaO3, and NaOsO3) perovskites, covering a band gap ranging from 0.1 eVto 6.1 eV and exhibiting different electronic, structural, and magnetic properties. Optical conductivities andoptical transitions including electron-hole interactions are calculated through the solution of the Bethe-Salpeterequation (BSE) with quasiparticle energies evaluated by the single-shotG0W0approximation. The excitonbinding energies are computed by means of a model BSE, carefully benchmarked against the full-BSE method,in order to obtain well-converged results in terms ofk-point sampling. The predicted results are compared withavailable measured data, with an overall satisfactory agreement between theory and experiment.