OctopusPY: Tool for Calculating Effective Mass from Octopus DFT Bandstructures

By Olivia M. Pavlic1; Austin D. Fatt2; Gregory T. Forcherio2; Timothy A. Morgan2; Jonathan Schuster3

1. Naval Surface Warfare Center - Crane Division, Crane, IN; West Virginia University 2. Naval Surface Warfare Center - Crane Division, Crane, IN 3. CCDC Army Research Laboratory

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Abstract

OctopusPY is a Python package supporting manipulation and analytic processing of electronic band structure data generated by the density functional theory (DFT) software Octopus. In particular, this package imports Octopus-calculated band structure for a given material and assesses the effective carrier mass, according to  using the open-source effmass. 

See the README.md file for details of installation, use, and supporting documentation.  The downloadable file is a zipped directory containing:

  • a setup.py file to install octopuspy and supporting directories/files and
  • an output data conversion script that translates Octopus data to a VASP file format (see %5Cscripts%5Cocto2vasp.py).

Test data based on GaAs and CdTe are supplied under /test_data

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Credits

We acknowledge work by the author of the effmass package, Dr. Lucy D. Whalley (Dept. Materials, Imperial College London), that supports the framework for which OctopusPY functions.  

Sponsored by

This work was supported by the Office of Naval Research Code 312 and Naval Innovative Science & Engineering (NISE) 219 program.  Any views or conclusions implied, or derived, from this software are those of the authors and should not be interpreted as representing official policies, either expressed or implied, of the U.S. Government. 

References

Whalley, effmass: An effective mass package, Journal of Open Source Software, 3(28), 797, (2018) https://doi.org/10.21105/joss.00797

Cite this work

Researchers should cite this work as follows:

  • Olivia M. Pavlic, Austin D. Fatt, Gregory T. Forcherio, Timothy A. Morgan, Jonathan Schuster (2021), "OctopusPY: Tool for Calculating Effective Mass from Octopus DFT Bandstructures," https://nanohub.org/resources/35391.

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Tags

  1. band structure
  2. density functional theory (DFT)
  3. density of states
  4. Effective mass
  5. Octopus
  6. Optoelectronic Devices
  7. python
  8. quantum dots
  9. quantum materials
  10. semiconductors
  11. solid state
  12. VASP