Liu, Peitao and Kim, Bongjae and Chen, Xing-Qiu and Sarma, D D and Kresse, Georg and Franchini, Cesare (2018) Relativistic GW plus BSE study of the optical properties of Ruddlesden-Popper iridates. In: PHYSICAL REVIEW MATERIALS, 2 (7).
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We study the optical properties of the Ruddlesden-Popper series of iridates Sr(n+1)Ir(n)O3(n+1) (n = 1, 2, and infinity) by solving the Bethe-Salpeter equation (BSE), where the quasiparticle (QP) energies and screened interactions W are obtained by the G W approximation including spin-orbit coupling. The computed optical conductivity spectra show strong excitonic effects and reproduce very well the experimentally observed double-peak structure, in particular for the spin-orbital Mott insulators Sr-2 IrO4 and Sr3Ir2O7. However, G W does not account well for the correlated metallic state of SrIrO3 owing to a much too small band renormalization, and this affects the overall quality of the optical conductivity. Our analysis describes well the progressive redshift of the main optical peaks as a function of dimensionality (n), which is correlated with the gradual decrease of the electronic correlation (quantified by the constrained random phase approximation) towards the metallic n = infinity limit. We have also assessed the quality of a computationally cheaper BSE approach that is based on a model dielectric function and conducted on top of DFT+U one-electron energies. Unfortunately, this model BSE approach does not accurately reproduce the outcome of the full GW+BSE method and leads to larger deviations to the measured spectra.
| Item Type: | Journal Article |
|---|---|
| Publication: | PHYSICAL REVIEW MATERIALS |
| Publisher: | AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA |
| Additional Information: | Copy right for this article belong to AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA |
| Department/Centre: | Division of Chemical Sciences > Solid State & Structural Chemistry Unit |
| Date Deposited: | 21 Aug 2018 15:50 |
| Last Modified: | 21 Aug 2018 15:50 |
| URI: | http://eprints.iisc.ac.in/id/eprint/60480 |
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