SKM 2021 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 16: Semiconductors: Optical, Transport and Ultrafast Properties

HL 16.3: Vortrag

Donnerstag, 30. September 2021, 11:45–12:00, H1

Benchmarking the accuracy of screened range-separated hybrids for bulk properties of semiconductors — •Stefan A. Seidl, Bernhard Kretz, Christian Gehrmann, and David A. Egger — Technical University of Munich

A recently developed class of functionals, the so called screened range-separated hybrid (SRSH) functionals, only use one empirical parameter to fit the band gap to the accurately calculated band gap from the GW approach. After the tuning procedure of the range-separation parameter, SRSH functionals have been shown to provide accurate electronic-structure and optical properties of semiconductors [1]. This is an advantage over conventional semilocal and hybrid functionals in density functional theory (DFT), where it is known that they predict the structural properties well, but fail in the accurate description of electronic and optical properties. Here, we assess the accuracy of the SRSH functional to compute static and dynamic bulk properties (lattice constants, bulk moduli, atomization energies as well as phonon dispersion relations) of inorganic semiconductors [2]. We find that for these quantities, SRSH is similarly accurate as the two well-established functionals PBE and HSE. This demonstrates that the superior performance of SRSH for electronic-structure and optical calculations does not come at a cost of reduced accuracy for calculations of bulk properties.

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

[2] S. A. Seidl et al, Phys. Rev. Materials 5, 034602 (2021)