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MM: Fachverband Metall- und Materialphysik

MM 14: Computational Materials Modelling - Methods I

MM 14.4: Vortrag

Montag, 16. März 2020, 16:30–16:45, IFW D

Assessing the accuracy of screened range-separated hybrids for bulk properties of semiconductors — •Stefan Alois Seidl, Bernhard Kretz, and David Alexander Egger — Department of Physics, Technical University of Munich, 85748 Garching, Germany

While conventional semilocal and hybrid functionals in density functional theory (DFT) are known to predict structural properties of semiconductors accurately, they fail to quantitatively describe electronic-structure and optical properties of these materials. Screened range-separated hybrid (SRSH) functionals were recently shown to provide highly accurate electronic-structure and optical properties of prototypical semiconductors [1]. In the SRSH approach, a single empirical parameter is used to fit the SRSH band gap such that it reproduces the GW band gap, by tuning the range-separation parameter while maintaining 25% exact exchange in the short-range [1]. Here, we assess the accuracy of the SRSH approach in computing bulk properties (e.g., lattice constants, bulk moduli, atomization energies etc.) of several prototypical semiconductors. To this end, results from the SRSH method are compared to experimental data as well as to computational results obtained when using conventional semilocal and hybrid DFT functionals.

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