Structural, Electronic Properties and Band Gap Bowing Parameters of CuPt-Ordered InAsxSb1−x Alloys: First-Principles Insights from HSE, G0W0, mBJ, and DFT+U

This work studies CuPt-ordered $\mathrm{InAs}_x\mathrm{Sb}_{1-x}$ alloys over the full composition range with supercell and virtual crystal approximation (VCA) calculations, using HSE, G0W0, mBJ and DFT+U with BMach-optimized U. In the thesis version of this study, VCA-based G0W0 gives a band gap bowing parameter of 0.838 eV, within 3% of experiment, and PBEsol+U with optimized U is an efficient alternative. The manuscript is submitted and has no public link yet.