Dielectric dependent hybrid functionals for surfaces and interfaces*

We present a dielectric dependent hybrid density functional which accurately describes the electronic properties of heterogeneous interfaces, as well as those of three- and two-dimensional bulk solids. The functional is constructed by generalizing the dielectric hybrid functional for solids proposed in Ref. [1] to include a spatially varying, local dielectric function. The latter is determined self-consistently using a finite field approach. We present results for the band gap and dielectric constants of bulk materials (2D and 3D), and band offsets for interfaces (Si/Si₃N₄, Si/H₂O) and surfaces (H-Si), as obtained with the Qbox code [2].

[1] Jonathan H. Skone, Marco Govoni, and Giulia Galli, Phys. Rev. B 89, 195112 (2014)
[2] Francois Gygi, IBM J. Res. Dev. 52 p.137 (2008); http://qboxcode.org