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[numpy.typing._array_like._SupportsArray[numpy.dtype], numpy.typing._nested_sequence._NestedSequence[numpy.typing._array_like._SupportsArray[numpy.dtype]], bool, int, float, complex, str, bytes, numpy.typing._nested_sequence._NestedSequence[Union[bool, int, float, complex, str, bytes]]], y: Union[numpy.typing._array_like._SupportsArray[numpy.dtype], numpy.typing._nested_sequence._NestedSequence[numpy.typing._array_like._SupportsArray[numpy.dtype]], bool, int, float, complex, str, bytes, numpy.typing._nested_sequence._NestedSequence[Union[bool, int, float, complex, str, bytes]]], *args, **kwargs)[source]
Bases:
pymatgen.core.spectrum.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.
- classmethod from_dos(dos: pymatgen.electronic_structure.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