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Electronic Structure Tools application programs are accessed from within GRAMS by loading the "Electronic Structure Tools" workbook.
If you wish to run EST application programs from another workbook, add the following Applications Path to that workbook: %RUNDIR%\electronic structure tools. (Right click on a page of your workbook to bring up the Workbook Properties menu. Select the Paths tab.)
Each page of the Electronic Structure Tools workbook contains many buttons that start up application programs. All these programs are also accessible from the top line drop-down menu labeled Q'est.
The most useful applications are listed below.
SS_Cor = Single scattering Correction
SS_Cor Removes EELs zeroloss beam from energy-loss data, and performs multiple-scattering correction to obtain the single-scattering EELs spectrum.
KKeels performs a Kramers-Kronig transform for EELs spectra. Unscaled EELs spectra are scaled using index sum rules. The user must input the optical index of refraction of the sample
Use KK for all Kramers-Kronig transformations except EELS.
KK Performs a Kramers-Kronig transform for any of these spectral types: reflectance, real dielectric constant, imaginary dielectric constant, real interband transition strength, imaginary interband transition strength, index of refraction n, extinction coefficient k, absorption coefficient. KK accepts optical index of refraction and external ellipsometry data (*.mat files) as input data, to create the low-energy extrapolation of the data required by a KK transform. The low-energy extrapolation is fit to a two-pole Sellmeier equation.
If you know one pair of optical functions, you can get all other pairs.
OptProp changes pairs of optical properties of materials (i.e. Real/Imaginary dielectric constants) into other pairs of optical properties (i.e. Index of refraction/Extinction coefficient, or Real/Imaginary bulk eels spectra).
