Bulk properties of semiconductors calculated with density functional theory and screened range-separated hybrids

While well-established semilocal and hybrid functionals commonly used in density functional theory (DFT) perform well for predicting structural properties, they fail quantitatively when it comes to the description of optical and electronic-structure properties. A promising alternative to conventional hybrids are screened range-separated hybrid (SRSH) functionals, which have recently been proven to yield high-precision electronic-structure and optical properties of prototypical semiconductors [1]. The SRSH approach uses a single empirical parameter, where the range separation is tuned in such a way that SRSH reproduces the GW band gap [1]. Here, we evaluate the accuracy of the SRSH approach for computing bulk properties (e.g., lattice constants, bulk moduli, atomization energies) and phonon dispersion relations of several prototypical semiconductors. For this purpose, we compare the results of the SRSH method to experimental data and to results obtained by conventional semilocal and hybrid DFT functionals.

[1] D. Wing et al., Phys. Rev. Materials, 3, 064603 (2019)