Electron–vibration coupling induced renormalization in the photoemission spectrum of diamondoids

Adam Gali (), Tamás Demján, Márton Vörös, Gergő Thiering, Elena Cannuccia and Andrea Marini
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Adam Gali: Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, PO Box 49, H-1525 Budapest, Hungary
Tamás Demján: Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, PO Box 49, H-1525 Budapest, Hungary
Márton Vörös: Argonne National Laboratory
Gergő Thiering: Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, PO Box 49, H-1525 Budapest, Hungary
Elena Cannuccia: Aix-Marseille Université
Andrea Marini: Institute for Material Science (ISM) of the National Research Council (CNR)

Nature Communications, 2016, vol. 7, issue 1, 1-9

Abstract: Abstract The development of theories and methods devoted to the accurate calculation of the electronic quasi-particle states and levels of molecules, clusters and solids is of prime importance to interpret the experimental data. These quantum systems are often modelled by using the Born–Oppenheimer approximation where the coupling between the electrons and vibrational modes is not fully taken into account, and the electrons are treated as pure quasi-particles. Here, we show that in small diamond cages, called diamondoids, the electron–vibration coupling leads to the breakdown of the electron quasi-particle picture. More importantly, we demonstrate that the strong electron–vibration coupling is essential to properly describe the overall lineshape of the experimental photoemission spectrum. This cannot be obtained by methods within Born–Oppenheimer approximation. Moreover, we deduce a link between the vibronic states found by our many-body perturbation theory approach and the well-known Jahn–Teller effect.

Date: 2016
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DOI: 10.1038/ncomms11327

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