Electronic correlations in organometallic complexes
arXiv:1102.2301 · doi:10.1016/j.cplett.2011.03.090
Abstract
We investigate an effective model for organometallic complexes (with potential uses in optoelectronic devices) via both exact diagonalisation and the configuration interaction singles (CIS) approximation. This model captures a number of important features of organometallic complexes, notably the sensitivity of the radiative decay rate to small chemical changes. We find that for large parameter ranges the CIS approximation accurately reproduces the low energy excitations and hence the photophysical properties of the exact solution. This suggests that electronic correlations do \emph{not} play an important role in these complexes. This explains why time-dependent density functional theory works surprisingly well in these complexes.
11 pages, 6 figures
References in corpus (6)
- Quantum frustration in organic Mott insulators: from spin liquids to unconventional superconductors
- Unified explanation of the Kadowaki-Woods ratio in strongly correlated materials
- Electronic Correlations in Oligo-acene and -thiophene Organic Molecular Crystals
- Towards the parameterisation of the Hubbard model for salts of BEDT-TTF: A density functional study of isolated molecules
- Coulomb parameters and photoemission for the molecular metal TTF-TCNQ
- Models of organometallic complexes for optoelectronic applications
Cited by in corpus (3)
- Theories of phosphorescence in organo-transition metal complexes - from relativistic effects to simple models and design principles for organic light-emitting diodes
- Role of electronic localization in the phosphorescence of iridium sensitizing dyes
- Conservation laws, radiative decay rates, and excited state localization in organometallic complexes with strong spin-orbit coupling