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arXiv · 1306.0354

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

Kazuma Nakamura·Shiro Sakai·Ryotaro Arita·Kazuhiko Kuroki
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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.

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Kazuma Nakamura, Shiro Sakai, Ryotaro Arita, Kazuhiko Kuroki. 2013-06-03. Ab initio GW calculation for organic compounds (TMTSF)2PF6. https://doi.org/10.1103/physrevb.88.125128

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