Unfolding of first-principle electronic band structure obtained with WIEN2k DFT-(L)APW code
- Oleg Rubel
- Anton Bokhanchuk
- Elias Assmann
- Sheikh Jamil Ahmed
[Jul 2022] Adding a transformation matrix that allows to rotate and scale the supercell relative to the primitive cell (e.g., needed for sqrt(2) cells)
[Feb 2022] Plotting the band structure as a raster image (heat map) similar to ARPES
[May 2020] Full support of spinor wave functions. See this thread https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20053.html for more details. (Special thanks to Peter Blaha for helpful suggestions.)
For installation and tutorials, please refer to wiki page
Examples of "real life" applications can be found in Phys. Rev. B 90, 115202 (2014) and Phys. Rev. Materials 2, 114604 (2018)
Please communicate your feedback, support or feature requests via WIEN2k mailing list
If you find the results useful and publishable, we will appreciate citing the following papers:
- O. Rubel, A. Bokhanchuk, S. J. Ahmed, and E. Assmann "Unfolding the band structure of disordered solids: from bound states to high-mobility Kane fermions", Phys. Rev. B 90, 115202 (2014).
- L.-W. Wang, L. Bellaiche, S.-H. Wei, and A. Zunger "Majority representation of alloy electronic states", Phys. Rev. Lett. 80, 4725 (1998).