Efficient lattice constants and energy bandgaps for condensed systems from a meta-GGA level screened range-separated hybrid functional.

Abstract

A meta-generalized gradient approximation (meta-GGA) level screened hybrid functional is developed for the solid-state electronic structure calculations. Assessment of the proposed functional for the solid-state lattice constants and bandgaps indicates that it is quite efficient in describing those properties. Specifically, the improvement in the bandgap performance of the presently proposed meta-GGA level screened hybrid functional is noticeable. From the construction point of view, the present screened hybrid functional is one step forward to the density functional screened hybrid functional rung by adding extra ingredients in its functional form. The most appealing feature of the present screened functional is that it is constructed upon an accurate semilocal functional by adopting a simple modification on the top of that functional.