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arXiv · 1511.00218

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

Kazuma Nakamura·Yoshiro Nohara·Yoshihide Yoshimoto·Yusuke Nomura
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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.

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Kazuma Nakamura, Yoshiro Nohara, Yoshihide Yoshimoto, Yusuke Nomura. 2015-11-01. Ab initio GW plus cumulant calculation for isolated band system: Application to organic conductor (TMTSF)2PF6 and transition-metal oxide SrVO3. https://doi.org/10.1103/physrevb.93.085124

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