pymatgen.analysis.xps module

This is a module for XPS analysis. It is modelled after the Galore package (https://github.com/SMTG-UCL/galore), but with some modifications for easier analysis from pymatgen itself. Please cite the following original work if you use this:

Adam J. Jackson, Alex M. Ganose, Anna Regoutz, Russell G. Egdell, David O. Scanlon (2018). Galore: Broadening and
weighting for simulation of photoelectron spectroscopy. Journal of Open Source Software, 3(26), 773,
doi: 10.21105/joss.007733

You may wish to look at the optional dependency galore for more functionality such as plotting and other cross-sections. Note that the atomic_subshell_photoionization_cross_sections.csv has been reparsed from the original compilation:

Yeh, J. J.; Lindau, I. Atomic Subshell Photoionization Cross Sections and Asymmetry Parameters: 1 ⩽ Z ⩽ 103.
Atomic Data and Nuclear Data Tables 1985, 32 (1), 1-155. https://doi.org/10.1016/0092-640X(85)90016-6.

This version contains all detailed information for all orbitals.

class XPS(x: Union[_SupportsArray[dtype], _NestedSequence[_SupportsArray[dtype]], bool, int, float, complex, str, bytes, _NestedSequence[Union[bool, int, float, complex, str, bytes]]], y: Union[_SupportsArray[dtype], _NestedSequence[_SupportsArray[dtype]], bool, int, float, complex, str, bytes, _NestedSequence[Union[bool, int, float, complex, str, bytes]]], *args, **kwargs)[source]

Bases: Spectrum

Class representing an X-ray photoelectron spectra.

Parameters:

  • x (ndarray) – A ndarray of N values.

  • y (ndarray) – A ndarray of N x k values. The first dimension must be the same as that of x. Each of the k values are interpreted as separate.

  • *args – All subclasses should provide args other than x and y when calling super, e.g., super().__init__( x, y, arg1, arg2, kwarg1=val1, ..). This guarantees the +, -, *, etc. operators work properly.

  • **kwargs – Same as that for *args.

XLABEL = 'Binding Energy (eV)'[source]
YLABEL = 'Intensity'[source]
classmethod from_dos(dos: CompleteDos)[source]
Parameters:

  • dos – CompleteDos object with project element-orbital DOS. Can be obtained from Vasprun.get_complete_dos.

  • sigma – Smearing for Gaussian.

Returns:

XPS