Contents

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 accounnt the effect of shape and particle size.

• 1. Introduction
• 2. Installation
  • 2.1. Anaconda
  • 2.2. PyPi
  • 2.3. GitHub - Linux
  • 2.4. GitHub - Windows
  • 2.5. GitHub - PDielec directory structure
  • 2.6. Examples
• 3. PDGui
  • 3.1. Main Tab
  • 3.2. Settings Tab
  • 3.3. Scenario Tabs
  • 3.4. Plotting Tab
  • 3.5. Analysis Tab
  • 3.6. 3D Viewer Tab
  • 3.7. Fitter Tab
  • 3.8. Parallelisation and threads
  • 3.9. Performance
• 4. Other Software Components
  • 4.1. PReader
  • 4.2. Vibanalysis
  • 4.3. pdmake
  • 4.4. MM/QM Interfaces
  • 4.5. Experimental File Format
  • 4.6. The Format of the Materials’ Database
  • 4.7. The Format of the Output Spreadsheet
• 5. Theory for Light Scattering from Powders
  • 5.1. Molecular approach to absorption intensity
  • 5.2. Solid state approach to absorption intensity
  • 5.3. Effect of particle shape on infrared absorption
  • 5.4. Particle size effects
  • 5.5. Mie Theory of Light Scattering
  • 5.6. Calculation of ATR Extinction Spectra
  • 5.7. Scattering Effects due to Air Inclusions
  • 5.8. Removing Baseline Artefacts from Experiment
• 6. Theory for Single Crystal Optics
  • 6.1. The Transfer Matrix
  • 6.2. The Scattering Matrix
  • 6.3. Incoherence
  • 6.4. Comparison of computational approaches
  • 6.5. Crystal & Laboratory Coordinate Frames
• 7. Phonon Analysis
  • 7.1. Molecular Systems
  • 7.2. Periodic Systems
  • 7.3. Implementation
  • 7.4. Isoleucine
  • 7.5. BaTiO₃
• 8. Applications of Effective Medium Theory
  • 8.1. MgO using CASTEP
  • 8.2. ZnO using VASP
  • 8.3. Calcite using GULP
  • 8.4. Fluorapatite using VASP
  • 8.5. L-aspartic Acid using CASTEP
  • 8.6. MgO Example using Mie Scattering
  • 8.7. ZnO Example using Mie Scattering
  • 8.8. Fitting the ATR Spectrum of Na₂(SO₄)₂
• 9. Single Crystal Applications
  • 9.1. Single Crystal Study of Thickness Effects in MgO
  • 9.2. Single Crystal Study of Forsterite
  • 9.3. Single Crystal Study of L-Alanine
  • 9.4. AlN on Silicon and Silicon Carbide
  • 9.5. Sapphire Orientation Dependence of Polarized Infrared Light
• 10. References

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