Ab initio GW calculation for organic compounds (TMTSF)2PF6

TL;DR

This paper uses ab initio GW calculations to analyze the dynamical electronic effects in the organic compound (TMTSF)2PF6, successfully reproducing experimental optical features and revealing plasmon-induced scattering phenomena.

Contribution

The study applies ab initio GW methods to (TMTSF)2PF6, providing new insights into its low-energy plasmons and their impact on electronic structure, which was not previously characterized in detail.

Findings

Reproduces experimental plasma edges at 0.2 eV and 1.0 eV.

Identifies low-energy plasmons from isolated narrow bands.

Finds large plasmon-induced electron scattering along the X-M line.

Abstract

We present an ab initio GW calculation to study dynamical effects on an organic compound (TMTSF)2PF6. Calculated polarized reflectivities reproduce experimental plasma edges at around 0.2 eV for E||b' and 1.0 eV for E||a. The low-energy plasmons come out from the low-energy narrow bands energetically isolated from other higher-energy bands, and affect the low-energy electronic structure via the GW-type self-energy. Because of the quasi-one-dimensional band structure, a large plasmon-induced electron scattering is found in the low-energy occupied states along the X-M line.