One of the big challenges of theoretical condensed-matter physics is the description, understanding, and prediction of the effects of the Coulomb interaction on materials properties. In electronic spectra, the Coulomb interaction causes a renormalization of energies and change of spectral weight. Most importantly, it can lead to new structures, often called satellites. These can be linked to the coupling of excitations, also termed dynamical effects. State-of-the-art methods in the framework of many-body perturbation theory, in particular, the widely used GW approximation, often fail to describe satellite spectra. Instead, approaches based on a picture of electron-boson coupling such as the cumulant expansion are promising for the description of plasmon satellites. In this work, we give a unified derivation of the GW approximation and the cumulant expansion for the one-body Green’s function. Using the example of bulk sodium, we compare the resulting spectral functions both in the valence and in the core region, and we discuss the dispersion of quasi-particles and satellites. We show that self-consistency is crucial to obtain meaningful results, in particular, at large binding energies. Very good agreement with experiment is obtained when the intrinsic spectral function is corrected for extrinsic and interference effects. Finally, we sketch how one can approach the problem in the case of the two-body Green’s function, and we discuss the cancellation of various dynamical effects that occur in that case.
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14 November 2015
Research Article|
November 12 2015
Dynamical effects in electron spectroscopy
Jianqiang Sky Zhou;
Jianqiang Sky Zhou
a)
1Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA-DSM-IRAMIS,
Université Paris-Saclay
, F-91128 Palaiseau, France
2
European Theoretical Spectroscopy Facility (ETSF)
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J. J. Kas;
J. J. Kas
2
European Theoretical Spectroscopy Facility (ETSF)
3Department of Physics,
University of Washington
, Seattle, Washington 98195-1560, USA
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Lorenzo Sponza;
Lorenzo Sponza
4Department of Physics,
King’s College London
, London WC2R 2LS, United Kingdom
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Igor Reshetnyak
;
Igor Reshetnyak
1Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA-DSM-IRAMIS,
Université Paris-Saclay
, F-91128 Palaiseau, France
2
European Theoretical Spectroscopy Facility (ETSF)
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Matteo Guzzo;
Matteo Guzzo
5Institut für Physik und IRIS Adlershof,
Humboldt-Universität zu Berlin
, D-12489 Berlin, Germany
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Christine Giorgetti;
Christine Giorgetti
1Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA-DSM-IRAMIS,
Université Paris-Saclay
, F-91128 Palaiseau, France
2
European Theoretical Spectroscopy Facility (ETSF)
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Matteo Gatti;
Matteo Gatti
1Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA-DSM-IRAMIS,
Université Paris-Saclay
, F-91128 Palaiseau, France
2
European Theoretical Spectroscopy Facility (ETSF)
6
Synchrotron SOLEIL
, L’Orme des Merisiers, Saint-Aubin, BP 48, F-91192 Gif-sur-Yvette, France
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Francesco Sottile;
Francesco Sottile
1Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA-DSM-IRAMIS,
Université Paris-Saclay
, F-91128 Palaiseau, France
2
European Theoretical Spectroscopy Facility (ETSF)
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J. J. Rehr;
J. J. Rehr
2
European Theoretical Spectroscopy Facility (ETSF)
3Department of Physics,
University of Washington
, Seattle, Washington 98195-1560, USA
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Lucia Reining
Lucia Reining
1Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA-DSM-IRAMIS,
Université Paris-Saclay
, F-91128 Palaiseau, France
2
European Theoretical Spectroscopy Facility (ETSF)
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J. Chem. Phys. 143, 184109 (2015)
Article history
Received:
June 12 2015
Accepted:
October 20 2015
Citation
Jianqiang Sky Zhou, J. J. Kas, Lorenzo Sponza, Igor Reshetnyak, Matteo Guzzo, Christine Giorgetti, Matteo Gatti, Francesco Sottile, J. J. Rehr, Lucia Reining; Dynamical effects in electron spectroscopy. J. Chem. Phys. 14 November 2015; 143 (18): 184109. https://doi.org/10.1063/1.4934965
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