LDA+DMFTapproach to resonant inelastic x-ray scattering in correlated materials

2019/11/27 by Atsushi Hariki, Mathias Winder, Takayuki Uozumi +2 · 1 citation
Materials Science · Physics and Astronomy · #Ab initio #Advanced Condensed Matter Physics #Anderson impurity model #Atomic physics #Condensed matter physics #Impurity #Physics #Quantum mechanics #Scattering #Spectral line #X-ray Diffraction in Crystallography #X-ray Spectroscopy and Fluorescence Analysis #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.1103/physrevb.101.115130

published as Phys. Rev. B 101, 115130 (2020)

arxiv created 2019/11/27 · openalex publication_date 2020/03/18 · arxiv updated 2020/03/25 · openalex created_date 2021/04/13 · openalex updated_date 2026/08/06

Abstract

Motivated by recent improvement of the energy resolution of resonant inelastic x-ray scattering (RIXS), the authors develop a theoretical framework based on the local density approximation and dynamical mean-field theory (LDA+DMFT). It provides a computationally feasible material-specific approach to RIXS spectra in a wide range of materials, including strongly correlated ones. A good agreement with recent experimental data for typical transition-metal oxides is obtained. The relationship of RIXS fluorescencelike features and the electronic structure is explained.

Citations

• Spin State Transition inLaCoO3Studied Using Soft X-ray Absorption Spectroscopy and Magnetic Circular Dichroism
• A Petrov-Galerkin type method for solving Axk=b, where A is symmetric complex
• Improved estimators for the self-energy and vertex function in hybridization-expansion continuous-time quantum Monte Carlo simulations
• Resonant inelastic x-ray scattering studies of elementary excitations
• Evidence for weak electronic correlations in iron pnictides

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