Computational screening of materials with extreme gap deformation potentials
Abstract In this work, we present a large-scale study of gap deformation potentials based on density-functional theory calculations for over 5000 semiconductors. As expected, in most cases the band gap decreases for increasing volume with deformation potentials that can reach values of almost −15 eV...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-07-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-022-00811-w |