Abstract
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 (, , , , , , , and ), (, , and ) and (, , and ) 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 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 -point sampling. The predicted results are compared with available measured data, with an overall satisfactory agreement between theory and experiment.
7 More- Received 2 May 2021
- Accepted 23 June 2021
DOI:https://doi.org/10.1103/PhysRevMaterials.5.074601
©2021 American Physical Society