Ab initio self-energy embedding for the photoemission spectra of NiO and MnO

2020/03/31 by Sergei Iskakov, Chia-Nan Yeh, Emanuel Gull +1
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Chemical Physics Studies #Angle-resolved photoemission spectroscopy #Atomic orbital #Atomic physics #Bremsstrahlung #Chemistry #Condensed matter physics #Electron #Electron and X-Ray Spectroscopy Techniques #Electronic correlation #Electronic structure #Embedding #Machine Learning in Materials Science #Molecular physics #Molecule #Non-blocking I/O #Photoemission spectroscopy #Physics #Quantum mechanics #Spectral line #Spectroscopy #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.1103/physrevb.102.085105

published as Phys. Rev. B 102, 085105 (2020) · 14 pages, 9 figure, 4 tables

openalex created_date 2020/03/23 · arxiv created 2020/07/25 · openalex publication_date 2020/08/03 · arxiv updated 2020/08/12 · openalex updated_date 2026/08/05

Abstract

The accurate ab initio simulation of periodic solids with strong correlations is one of the grand challenges of condensed matter. While mature methods exist for weakly correlated solids, the ab initio description of strongly correlated systems is an active field of research. In this work, we show results for the single-particle spectral function of the two correlated d-electron solids NiO and MnO from self-energy embedding theory. Unlike earlier work, the theory does not use any adjustable parameters and is fully ab initio, while being able to treat both the strong correlation and the nonlocal screening physics of these materials. We derive the method, discuss aspects of the embedding and choices of physically important orbitals, and compare our results to x-ray and angle-resolved photoemission spectroscopy as well as bremsstrahlung-isochromat spectroscopy.

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