Journal article

Multiband nonequilibrium G W + EDMFT formalism for correlated insulators

  • Golež, Denis Department of Physics, University of Fribourg, Switzerland - Center for Computational Quantum Physics, Flatiron Institute, New York, USA
  • Eckstein, Martin Department of Physics, University of Erlangen-Nürnberg, Erlangen, Germany
  • Werner, Philipp Department of Physics, University of Fribourg, Switzerland
Published in:
  • Physical Review B. - 2019, vol. 100, no. 23, p. 235117
English We study the dynamics of charge-transfer insulators after a photoexcitation using the three-band Emery model which is relevant for the description of cuprate superconductors. We provide a detailed derivation of the nonequilibrium extension of the multiband GW + EDMFT formalism and the corresponding downfolding procedure. The Peierls construction of the electron-light coupling is generalized to the multiband case resulting in a gauge invariant combination of the Peierls intraband acceleration and dipolar interband transitions. We use the formalism to study momentum- dependent (inverse) photoemission spectra and optical conductivities. The time- resolved spectral function shows a strong renormalization of the charge-transfer gap and a substantial broadening of some of the bands. While the upper Hubbard band exhibits a momentum-dependent broadening, an almost rigid band shift is observed for the ligand bands. The inverse photoemission spectrum reveals that the inclusion of nonlocal and interband charge fluctuations results in a very fast relaxation of the holes to the top of the Zhang-Rice singlet band. Consistent with the changes in the spectral function, the optical conductivity shows a renormalization of the charge-transfer gap, which is proportional to the photodoping. The details of the photoinduced changes strongly depend on the dipolar matrix elements, which calls for an ab initio determination of these parameters.
Faculté des sciences et de médecine
Département de Physique
  • English
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