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In situ Grazing Incidence Small Angle X-ray Scattering on Roll-To-Roll Coating of Organic Solar Cells with Laboratory X-ray Instrumentation

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Self-consistent aspects of x-ray absorption calculations.

O Bunău¹, Y Joly

¹Institut Néel, CNRS and Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9, France.

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|July 1, 2011

Summary

This study introduces a self-consistent real-space x-ray absorption calculation method. Non-self-consistent, non-spherical potentials offer better results than muffin-tin approximations for K-edge spectra.

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Area of Science:

Computational materials science
X-ray spectroscopy
Solid-state physics

Background:

Accurate simulation of X-ray absorption spectra is crucial for materials characterization.
Existing methods often rely on approximations that can limit accuracy.
Self-consistent calculations aim to improve the realism of theoretical spectra.

Purpose of the Study:

To implement and evaluate self-consistent real-space x-ray absorption calculations.
To identify the most appropriate self-consistency scheme.
To develop a method for rigorous Fermi level setting and energy cutoff determination.

Main Methods:

Implementation of self-consistent, real-space x-ray absorption calculations within the FDMNES code.
Testing various self-consistency schemes and cluster radii.
Application to K-edge spectra of copper (Cu) and titanium dioxide (TiO2).
Verification on transitional 3d and 4d elements.

Main Results:

A method for rigorous Fermi level setting and energy cutoff estimation was established.
The study identified specific structures suitable for reduced cluster radii in self-consistent calculations.
Self-consistency at the K-edge showed minor improvements for the studied cases.
Non-self-consistent, non-spherical potentials outperformed self-consistent muffin-tin approximations.

Conclusions:

The developed method provides a robust approach for real-space x-ray absorption calculations.
While self-consistency offers some benefits, non-self-consistent, non-spherical potentials are often more effective for K-edge spectra.
The findings guide the selection of computational parameters for accurate spectral simulations.