Many-body ab initio investigation of plasmon-Hubbard satellites of cubic SrVO₃ and CaVO₃

SrVO₃ and CaVO₃ are correlated metals that are expected to exhibit similar low-energy behaviour. The many-body satellite peak for Sr[V,Mo]O₃, which originates from Mott-Hubbard and/or plasmon effects has been determined in previous literature [1]. However, in the case of CaVO₃, a distortion is present in the octahedra between V-O-V bonds; thus, a ‘supercell’ containing four vanadium atoms is formed compared to the cubic perovskite lattice. In this study, we use ab initio GW and GW+(E)DMFT with various configurations to study the many-body spectral functions and band renormalisation behaviour of both materials. As a first step, we treat both materials as a cubic lattice. These calculations are performed using the newly developed GW code CoQui together with the TRIQS DMFT code. We will present some preliminary results through the above-mentioned GW+DMFT workflow.

[1]. S. Backes et al., arXiv 2301.04908, (2023).