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

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.

5 pages, 4 figures, 1 table

References in corpus (4)

• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Efficient implementation of the GW approximation within the all-electron FLAPW method
• Ab initio two-dimensional multiband low-energy models of EtMe_3Sb[Pd(dmit)_2]_2 and κ-(BEDT-TTF)_2Cu(NCS)_2 with comparisons to single-band models
• The effects of k-dependent self-energy in the electronic structure of correlated materials

Cited by in corpus (4)

• RESPACK: An ab initio tool for derivation of effective low-energy model of material
• Ab initio GW plus cumulant calculation for isolated band system: Application to organic conductor (TMTSF)2PF6 and transition-metal oxide SrVO3
• Novel superconducting phenomena in quasi-one-dimensional Bechgaard salts
• Spin and charge dynamics of a quasi-one-dimensional antiferromagnetic metal