We present a systematic investigation of the role and importance of excitonic effects on the optical properties of transitions metal oxide perovskites. A representative set of 14 compounds has been selected, including $3d$ (${\mathrm{SrTiO}}_3$, ${\mathrm{LaScO}}_3$, ${\mathrm{LaTiO}}_3$, ${\mathrm{LaVO}}_3$, ${\mathrm{LaCrO}}_3$, ${\mathrm{LaMnO}}_3$, ${\mathrm{LaFeO}}_3$, and ${\mathrm{SrMnO}}_3$), $4d$ (${\mathrm{SrZrO}}_3$, ${\mathrm{SrTcO}}_3$, and ${\mathrm{Ca}}_2{\mathrm{RuO}}_4$) and $5d$ (${\mathrm{SrHfO}}_3$, ${\mathrm{KTaO}}_3$, and ${\mathrm{NaOsO}}_3$) perovskites, covering a band gap ranging from 0.1 eV to 6.1 eV and exhibiting different electronic, structural, and magnetic properties. Optical conductivities and optical transitions including electron-hole interactions are calculated through the solution of the Bethe-Salpeter equation (BSE) with quasiparticle energies evaluated by the single-shot $G_0{W}_0$ approximation. The exciton binding 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 of $k$-point sampling. The predicted results are compared with available measured data, with an overall satisfactory agreement between theory and experiment.

Close

PrevNext

View figure in article

• Electronic structure
• Excitons
• Optical conductivity