Unfolding the spectral function of SrMoO₃

The electronic spectral function obtained from angular-resolved photoelectron spectroscopy (ARPES) often provides the most detailed picture of the electronic structure of a material that can be obtained experimentally. This can be directly compared with ab initio calculations, e.g., based on density functional theory plus dynamical mean field (DFT+DMFT). Here we showcase a high precision comparison between theory and experiment using the distorted perovskite oxide SrMoO₃ as an example. First, the DMFT equations are solved directly on the real frequency axis with the Fork Tensor-Product States (FTPS) method. Then, the resulting spectral function is unfolded into the higher-symmetry cubic unit cell, showing that structural properties play a crucial role in correctly interpreting the ARPES spectra. Finally, the analysis of the spectral function is performed utilizing a newly developed WebApp: "FermiSee", which makes the analysis of spectral properties of Wannier-like Hamiltonians easily accessible. We demonstrate how this WebApp enables straightforward analysis of spectral properties of correlated models and realistic materials alike. For the case of SrMoO₃, this analysis reveals no indications of plasmonic features at lower binding energies, resolving a long standing controversy between theory and experiment for this specific material.