Unfolding the spectral function of SrMoO3

11.01.2022 13:00 – 14:30

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., 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. Furthermore, we show that the structural distortions in SrMoO3 are highly sensitive to electronic correlation effects, and are thus an important ingredient to understanding electronic properties, even in a moderately correlated metal such as SrMoO3.
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 easy 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.

Lieu

Bâtiment: Ecole de Physique

Auditoire Stuckelberg

Organisé par

Section de physique
Département de physique de la matière quantique

Intervenant-e-s

Alexander Hampel , Dr, Flatiron Institute, Simons Foundation, New York, USA

entrée libre

Classement

Catégorie: Séminaire