Journal
PHYSICAL REVIEW B
Volume 93, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.085124
Keywords
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Funding
- European Research Council [617196]
- [22740215]
- [22104006]
- [22104010]
- [23110708]
- [23340095]
- [23510120]
- [25800200]
- Grants-in-Aid for Scientific Research [16H06345, 25800200] Funding Source: KAKEN
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We present ab initio GW plus cumulant-expansion calculations for an organic compound (TMTSF)(2)PF6 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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