Ab initio GW plus cumulant calculation for isolated band systems: Application to organic conductor (TMTSF)2PF6 and transition-metal oxide SrVO3

Kazuma Nakamura, Yoshiro Nohara, Yoshihide Yosimoto, Yusuke Nomura

Research output: Contribution to journalArticlepeer-review

29 Citations (Scopus)

Abstract

We present ab initio GW plus cumulant-expansion calculations for an organic compound (TMTSF)2PF6 and a transition-metal oxide SrVO3. These materials exhibit characteristic low-energy band structures around the Fermi level, which bring about interesting low-energy properties; the low-energy bands near the Fermi level are isolated from the other bands, and, in the isolated bands, unusually low-energy plasmon excitations occur. To study the effect of this low-energy-plasmon fluctuation on the electronic structure, we calculate spectral functions and photoemission spectra using the ab initio cumulant expansion of the Green's function based on the GW self-energy. We found that the low-energy plasmon fluctuation leads to an appreciable renormalization of the low-energy bands and a transfer of the spectral weight into the incoherent part, thus resulting in an agreement with experimental photoemission data.

Original languageEnglish
Article number085124
JournalPhysical Review B
Volume93
Issue number8
DOIs
Publication statusPublished - 2016 Feb 16
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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