Published May 11, 2023
| Version v1
Dataset
Open
One-particle and excitonic band structure in cubic Boron Arsenide
Authors/Creators
- 1. National Renewable Energy Laboratories, Golden, CO 80401, USA
- 2. King's College London, Theory and Simulation of Condensed Matter, The Strand, WC2R 2LS London, UK
- 3. Institute for Molecules and Materials, Radboud University, NL-6525 AJ Nijmegen, The Netherlands
Description
Data for "One-particle and excitonic band structure in cubic Boron Arsenide"
The two directories are for calculations with (soc) and without (nosoc) SOC. Launching the supplied scripts in either will generate the BSE optics data (with opt.sh) and projected bands/DOS (with spd.sh) respectively.
File description ([^1-2]):
- init.bas: initial structure definition
- ctrl.bas: main input file
- site.bas: structure input
- basp.bas: basis definition
- rst.bas: density/restart file
- sigm.bas: self-energy
- switches-for-lm: command line switches used across the scripts
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[^1]: https://www.questaal.org/docs/input/inputfile/
[^2]: https://www.questaal.org/docs/input/data_format/
Files
BAs_data.zip
Files
(31.4 MB)
| Name | Size | Download all |
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md5:6ff157614960c9d1be4831d1d9915610
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31.4 MB | Preview Download |