Terahertz-pulse driven modulation of electronic spectra: Modeling electron-phonon coupling in charge-transfer crystals

Terahertz-pulse driven modulation of electronic spectra: Modeling electron-phonon coupling in... We calculate the optical spectra of a charge-transfer crystal modulated by a terahertz pulse, accounting for electron-vibration coupling. The model Hamiltonian is parametrized against first principle calculations and adiabatic results are validated against a fully non-adiabatic calculation where relaxation phenomena are introduced via the coupling of the quantum system to a dissipative bath of classic anharmonic oscillators. The experiment is well reproduced by the proposed model with no need to introduce any ad hoc assumption on the temporal dependence of model parameters, but just accounting for the quadratic dependence of the Hubbard U on non-totally symmetric molecular coordinates. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Terahertz-pulse driven modulation of electronic spectra: Modeling electron-phonon coupling in charge-transfer crystals

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Terahertz-pulse driven modulation of electronic spectra: Modeling electron-phonon coupling in charge-transfer crystals

Abstract

We calculate the optical spectra of a charge-transfer crystal modulated by a terahertz pulse, accounting for electron-vibration coupling. The model Hamiltonian is parametrized against first principle calculations and adiabatic results are validated against a fully non-adiabatic calculation where relaxation phenomena are introduced via the coupling of the quantum system to a dissipative bath of classic anharmonic oscillators. The experiment is well reproduced by the proposed model with no need to introduce any ad hoc assumption on the temporal dependence of model parameters, but just accounting for the quadratic dependence of the Hubbard U on non-totally symmetric molecular coordinates.
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Publisher
The American Physical Society
Copyright
Copyright © ©2017 American Physical Society
ISSN
1098-0121
eISSN
1550-235X
D.O.I.
10.1103/PhysRevB.96.075106
Publisher site
See Article on Publisher Site

Abstract

We calculate the optical spectra of a charge-transfer crystal modulated by a terahertz pulse, accounting for electron-vibration coupling. The model Hamiltonian is parametrized against first principle calculations and adiabatic results are validated against a fully non-adiabatic calculation where relaxation phenomena are introduced via the coupling of the quantum system to a dissipative bath of classic anharmonic oscillators. The experiment is well reproduced by the proposed model with no need to introduce any ad hoc assumption on the temporal dependence of model parameters, but just accounting for the quadratic dependence of the Hubbard U on non-totally symmetric molecular coordinates.

Journal

Physical Review BAmerican Physical Society (APS)

Published: Aug 7, 2017

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