Valence Electron Photoemission Spectrum of Semiconductors: Ab Initio Description of Multiple Satellites

Physical Review Letters 107, 166401 (2011)

Valence Electron Photoemission Spectrum of Semiconductors: Ab Initio Description of Multiple Satellites

Matteo Guzzo, Giovanna Lani, Francesco Sottile, Pina Romaniello, Matteo Gatti, Joshua J. Kas, John J. Rehr, Mathieu G. Silly, Fausto Sirotti, Lucia Reining

The experimental valence band photoemission spectrum of semiconductors exhibits multiple satellites that cannot be described by the GW approximation for the self-energy in the framework of many-body perturbation theory. Taking silicon as a prototypical example, we compare experimental high energy photoemission spectra with GW calculations and analyze the origin of the GW failure. We then propose an approximation to the functional differential equation that determines the exact one-body Green’s function, whose solution has an exponential form. This yields a calculated spectrum, including cross sections, secondary electrons, and an estimate for extrinsic and interference effects, in excellent agreement with experiment. Our result can be recast as a dynamical vertex correction beyond GW, giving hints for further developments.

Additional Information

Doi
http://dx.doi.org/10.1103/PhysRevLett.107.166401
More Information
http://link.aps.org/doi/10.1103/PhysRevLett.107.166401