Difference between revisions of "X-Ray Absorption Spectra"

From Wiki
Jump to: navigation, search
Line 1: Line 1:
 
=Methodology=
 
=Methodology=
 +
 +
All the spectra(only K-edge XANES currently) were computed using the FEFF code. For each structure, spectra were computed with each symmetrically unique site
 +
in the structure as the absorbing site.
  
 
=Presentation of Spectra=
 
=Presentation of Spectra=
 +
 +
The spectrum for element in the given structure is set to the average of all the spectra for that element in the structure.
 +
Note: The downloaded data is
  
 
=Format of Downloaded Data=
 
=Format of Downloaded Data=
 +
 +
The downloaded data contains the following fields:
 +
 +
'input_parameters': the FEFF input setting used in the computation of the spectrum
 +
'xas_id': unique id for each spectrum, e.g. 'mp-505011-28-XANES-K'
 +
'spectrum_type': type of XAS e.g. 'XANES' 
 +
'edge': e.g. 'K'
 +
'mp_id': mp id of the structure .
 +
'absorbing_atom': site index of the absorbing site in the structure
 +
'structure': the structure in dictionary format.
 +
'spectrum': list of shape (100, 5) where each column means the following respectively:
 +
Energy(eV), Energy with respect to the Fermi level(eV),  Wavenumber,  mu(total absorption coefficient),  mu0(the background absorption coefficient), chi(normalized finestructure)
  
 
=References=
 
=References=
  
 
=External Links=
 
=External Links=

Revision as of 14:00, 18 July 2017

Methodology

All the spectra(only K-edge XANES currently) were computed using the FEFF code. For each structure, spectra were computed with each symmetrically unique site in the structure as the absorbing site.

Presentation of Spectra

The spectrum for element in the given structure is set to the average of all the spectra for that element in the structure. Note: The downloaded data is

Format of Downloaded Data

The downloaded data contains the following fields:

'input_parameters': the FEFF input setting used in the computation of the spectrum 'xas_id': unique id for each spectrum, e.g. 'mp-505011-28-XANES-K' 'spectrum_type': type of XAS e.g. 'XANES' 'edge': e.g. 'K' 'mp_id': mp id of the structure . 'absorbing_atom': site index of the absorbing site in the structure

'structure': the structure in dictionary format.

'spectrum': list of shape (100, 5) where each column means the following respectively: Energy(eV), Energy with respect to the Fermi level(eV), Wavenumber, mu(total absorption coefficient), mu0(the background absorption coefficient), chi(normalized finestructure)

References

External Links