Previous Topic

Next Topic

Book Contents

Book Index

Electronic Structure Tools Workbook

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.

Veels Workbook Page
Most useful applications are SS_Cor and KKeels:

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

KK Workbook Page
Most useful application is KK

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.

OptProp Workbook Page
Most useful application is OptProp

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).

Hamaker Workbook Page
Maintains Hamaker database
Hamaker Constant calculations

In This Chapter

Workbook Page UvVuv Dash

Workbook Page Veels Dash

Workbook Page KK Dash

Workbook Page OptProp Dash

Workbook Page Hamaker Dash

Workbook Page WhizBang

Workbook Page Razor6