EDRIXS: an open source toolkit for simulating resonant inelastic x-ray scattering spectrum based on exact diagonalization

ORAL

Abstract

In this work, we present an open source toolkit called "EDRIXS" to simulate the resonant inelastic x-ray scattering (RIXS) spectrum based on exact diagonalization (ED) of a model Hamiltonian. It can deal with single atom, cluster models with the parameters being obtained by DFT+Wannier90 calculation, and Anderson impurity models obtained from a converged DFT+DMFT calculation. A very efficient parallel ED solver based on arpack library is implemented and RIXS spectrum is calculated by Krylov subspace technique. These key components are written by Fortran90 and a Python interface is designed to prepare the inputs and setup the calculations. We apply this toolkit to study two 5d materials. First, we perfectly reproduce the dimer excitations observed in the experimental RIXS spectrum of Ba5AlIr2O11 based on a two site Ir-Ir model and it directly confirms the existence of dimer orbital in this material. Second, we simulate the measured RIXS spectrum in Ba2YOsO6 based on an Anderson impurity model from a DFT+DMFT calculation, and based on this simulation we found that the energy scale of spin-orbit coupling (SOC) and Hund's coupling is comparable and the effective SOC effects in this 5d3 compound is still significant so that it cannot be described by a pure spin-3/2 state.

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Presenters

  • Yilin Wang

    Department of Condensed Matter Physics and Materials Science, Upton, New York 11973, USA, Brookhaven National Laboratory, Brookhaven National Laboratory, Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, NY

Authors

  • Yilin Wang

    Department of Condensed Matter Physics and Materials Science, Upton, New York 11973, USA, Brookhaven National Laboratory, Brookhaven National Laboratory, Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, NY

  • Xuerong Liu

    School of Physical Science and Technology, Shanghai 201210, China, ShanghaiTech University, ShanghaiTech University, School of Physical Science and Technology, ShanghaiTech University

  • Mark Dean

    Department of Condensed Matter Physics and Materials Science, Brookhaven National Laboratory, Department of Condensed Matter Physics and Materials Science, Upton, New York 11973, USA, Brookhaven National Laboratory, BNL, Brookhaven National Laboratory, Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory

  • Gabriel Kotliar

    Rutgers University and Brookhaven National Laboratories, Department of Condensed Matter Physics and Materials Science, Upton, New York 11973, USA, Brookhaven National Laboratory, Rutgers University, New Brunswick, Brookhaven National Laboratory, Department of Physics, Rutgers University, Physics, Rutgers University, Rutgers University, New Jersey, USA, Physics and Astronomy Department, Rutgers University, Department of Physics and Astronomy, Rutgers University, NJ