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

研究成果: Article査読

31 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号085124
ジャーナルPhysical Review B
93
8
DOI
出版ステータスPublished - 2016 2月 16
外部発表はい

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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