Automated effective band structures for defective and mismatched supercells
- Submitting institution
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The University of Warwick
- Unit of assessment
- 12 - Engineering
- Output identifier
- 10358
- Type
- D - Journal article
- DOI
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10.1088/0953-8984/26/48/485501
- Title of journal
- Journal of physics: condensed matter
- Article number
- Article number 3485501
- First page
- -
- Volume
- 26
- Issue
- 48
- ISSN
- 0953-8984
- Open access status
- Out of scope for open access requirements
- Month of publication
- November
- Year of publication
- 2014
- URL
-
-
- Supplementary information
-
-
- Request cross-referral to
- -
- Output has been delayed by COVID-19
- No
- COVID-19 affected output statement
- -
- Forensic science
- No
- Criminology
- No
- Interdisciplinary
- No
- Number of additional authors
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1
- Research group(s)
-
-
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- The tool described in this publication allows automatic extraction of electronic band structure (EBS) information for complex systems. EBSs are important e.g. in the design of novel electronic devices. In systems with structural or chemical complexity, they are only accessible after post-processing, which this tool accomplishes. It has been integrated into CASTEP (UK-based leading DFT code, free to academics, but sold to industry by Dassault Systèmes BIOVIA, >$2M/year in 2016), is listed as one of the post-processing tools on http://www.castep.org/CASTEP/OtherCodes and used e.g. in 10.1039/c9ta10128d. The publication was instrumental in securing the post as assistant professor for Brommer.
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -