PDielec#
This is the documentation for the PDielec package. The package takes output from DFT calculations and calculates a material’s infrared and terahertz response. For single crystals (thin films or slabs), a generalized transfer matrix or a scattering matrix method is used. For powdered material in a support matrix, an effective medium theory is used which can take into account the effect of shape and particle size.
- Theory for Light Scattering from Powders
- Molecular approach to absorption intensity
- Solid state approach to absorption intensity
- Effect of particle shape on infrared absorption
- Particle size effects
- Mie Theory of Light Scattering
- Calculation of ATR Extinction Spectra
- Scattering Effects due to Air Inclusions
- Removing Baseline Artefacts from Experiment
- Theory for Single Crystal Optics
- Phonon Analysis