Journal
PHYSICAL REVIEW MATERIALS
Volume 3, Issue 6, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.3.064603
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Funding
- US-Israel National Science Foundation - Binational Science Foundation (NSF-BSF) grant [DMR-1708892]
- Theory Program at the Lawrence Berkeley National Laboratory through the Office of Basic Energy Sciences, U.S. Department of Energy [DE-AC02-05CH11231]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- Alexander von Humboldt Foundation of German Federal Ministry of Education and Research
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We present band structure and optical absorption spectra obtained from density functional theory (DFT) and linear response time-dependent DFT (TDDFT) calculations using a screened range-separated hybrid (SRSH) functional, including spin-orbit coupling, for seven prototypical semiconductors. The results are compared to those obtained from highly converged many-body perturbation theory calculations using the GW approximation and the GW plus Bethe-Salpeter equation (GW-BSE) approaches. We use a single empirical parameter for our SRSH calculations, fit such that the SRSH band gap reproduces the GW band gap at the F point. We then find that ground-state generalized Kohn-Sham SRSH eigenvalues accurately reproduce the band structure obtained from GW calculations, typically to within 0.1-0.2 eV, and optical absorption spectra obtained using TDDFT with the SRSH functional agree well with those of GW-BSE, with a mean deviation of 0.03 and 0.11 eV for the location of the first and second absorption peaks, respectively, at a fraction of the computational cost.
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