most citedModified Band Alignment Method to Obtain Hybrid Functional Accuracy from Standard DFT: Application to Defects in Highly Mismatched III-V:Bi Alloys

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cond-mat.mtrl-sci2021★ 6 cited

Modified Band Alignment Method to Obtain Hybrid Functional Accuracy from Standard DFT: Application to Defects in Highly Mismatched III-V:Bi Alloys

Maciej P. Polak, Robert Kudrawiec, Ryan Jacobs +2

This paper provides an accurate theoretical defect energy database for pure and Bi-containing III-V (III-V:Bi) materials and investigates efficient methods for high-throughput defe…