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

作者：Nakamura Kazuma^*; Nohara Yoshiro; Yosimoto Yoshihide; Nomura Yusuke

来源：Physical Review B, 2016, 93(8): 085124.

DOI：10.1103/PhysRevB.93.085124

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.

• 出版日期2016-2-16