Self-consistent hybrids for oxides

20.10.2017

Self-consistent scPBE0: evaluation of the mixing parameter alpha by means of an iterative calculation of the static dielectric constant using the perturbation expansion after discretization (PEAD) method.

Assesed for a materials dataset composed formed by 30 compounds covering a wide range of band gaps and dielectric properties, and includes materials with a wide spectrum of applications such as thermoelectrics, photocatalysis, photovoltaics, transparent conducting oxides, and refractory materials.

 

J. He & C. Franchini, J. Phys.: Condens. Matter 29, 454004 (2017).

Figure: Comparison between calculated (scPBE0, PBE0, and HSE06) and the experiment band gaps (© IOP Science)