Quantum vibronic effects on the electronic properties of solid and molecular carbon

• URL: http://arxiv.org/abs/2104.11065v1
• Date: Thu, 22 Apr 2021 13:48:08 GMT
• Title: Quantum vibronic effects on the electronic properties of solid and molecular carbon
• Authors: Arpan Kundu, Marco Govoni, Han Yang, Michele Ceriotti, Francois Gygi, and Giulia Galli
• Abstract summary: We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids. We predict the effect of electron-phonon coupling on the fundamental gap of amorphous carbon, and we show that in diamond the zero-phonon renormalization of the band gap is larger than previously reported.
• Score: 2.0319363307774476
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In addition to avoiding several approximations commonly adopted in calculations of electron-phonon coupling, our approach only adds a moderate computational cost to FPMD simulations and hence it is applicable to large supercells, such as those required to describe amorphous solids. We predict the effect of electron-phonon coupling on the fundamental gap of amorphous carbon, and we show that in diamond the zero-phonon renormalization of the band gap is larger than previously reported.

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