【Featured in Journal】Practical rule for trimming the DFT-1/2 self-interaction: Band gap, absolute band alignment, and defect properties of semiconductors
- 田中拓哉
- Sep 4
- 1 min read
A paper by Quemix has been published in Physical Review B .
The paper, titled Practical rule for trimming the DFT-1/2 self-interaction: Band gap, absolute band alignment, and defect properties of semiconductors, proposes a parameter-free DFT-1/2 method that directly determines the cutoff radius from crystal structures. This eliminates the need for additional self-consistent calculations while enabling efficient and accurate evaluation of semiconductor properties such as band gaps and defect levels. In particular, the study demonstrates that the new approach achieves accuracy comparable to the computationally expensive HSE method in analyzing point defects in silicon carbide (SiC).
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