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.

中文翻译：

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过渡金属氧化物钙钛矿的光学和激子性质通过 Bethe-Salpeter 方程

我们系统地研究了激子效应对过渡金属氧化物钙钛矿光学性质的作用和重要性。选择了一组具有代表性的 14 种化合物，包括$3d$ (${\mathrm{钛酸锶}}_3$, ${\mathrm{镭射}}_3$, ${\mathrm{钛酸锂}}_3$, ${\mathrm{拉VO}}_3$, ${\mathrm{氧化铬}}_3$, ${\mathrm{氧化锰}}_3$, ${\mathrm{氧化铁}}_3$， 和 ${\mathrm{氧化锰}}_3$), $4d$ (${\mathrm{氧化锆}}_3$, ${\mathrm{氧化锶}}_3$， 和 ${钙}_2{\mathrm{氧化钌}}_4$） 和 $5d$ (${\mathrm{氧化锶}}_3$, ${\mathrm{氧化钾}}_3$， 和 ${\mathrm{氧化钠}}_3$) 钙钛矿，覆盖范围从 0.1 eV 到 6.1 eV 的带隙，并表现出不同的电子、结构和磁特性。通过 Bethe-Salpeter 方程 (BSE) 的解计算光导率和光跃迁，包括电子 - 空穴相互作用，准粒子能量由单发评估$G_0{宽}_0$近似。激子结合能是通过模型 BSE 计算的，仔细对照全 BSE 方法进行基准测试，以获得良好收敛的结果$克$-点采样。将预测结果与可用的测量数据进行比较，理论和实验之间具有总体令人满意的一致性。