The following options are available when Core level spectroscopy is selected from the list of properties.
Results file: Select the CASTEP results file from which the core level spectroscopy information will be taken. When more than one set of results is available, use the button to browse the current directory and appropriate subdirectories for results files.
Core level spectra can only be calculated for single atoms. One atom should be selected in the active 3D Atomistic document before carrying out a core level spectroscopy analysis.
If you included a core hole in your calculation, you can select the relevant atom using the Atom Selection dialog.
Spectrum: Specify the type of spectrum that will be calculated. If there is a core hole in the shell a * symbol is included in the spectrum name, for example 1s*[K1]. Available options (with and without core holes) are:
Type: Specify the type of spectrum that will be calculated. Available options are:
More...: Opens the CASTEP EELS Analysis Options dialog.
Calculation: Specify the polarization of the incident radiation for the core level spectroscopy calculation.
Polarization: Specify the direction of the polarization of the incident radiation in fractional (lattice) coordinates. Not available when Unpolarized is selected for Calculation.
Atom Selection...: Opens the Atom Selection dialog.
View: Displays the selected core level spectrum.
A chart document is created using the information contained in the active grid document.
If the requested spectrum is not available, a warning message will be returned explaining the reasons.
|Menu||Modules | CASTEP | Analysis | Core level spectroscopy|
|Toolbar||| Analysis | Core level spectroscopy|
Core level spectroscopy
Analyzing CASTEP results
Displaying core level spectra
CASTEP Analysis dialog