Screened hybrid meta-GGA exchange–correlation functionals for extended systems

Screened Hartree-Fock exchange integrated with semilocal exchange-correlation functionals often proficiently predict several solid-state properties. This is due to the inclusion of the desired non-locality within the density functional approximations. The screened Hartree-Fock is included within the semilocal functional to compensate the short-range semilocal part which is subtracted from the base semilocal functional. The central task for constructing the screened exchange-correlation functional is to design the short-range semilocal functional. In designing the screened hybrid functionals the exchange hole plays the prime role. In this work, we propose a meta-generalized gradient approximation (meta-GGA) level screened hybrid functional based on the local density approximation based exchange hole and the Tao-Mo semilocal functional. We extensively make an assessment of the newly proposed functional for several solid-state properties which include lattice constants, bulk moduli, band gaps, and cohesive energies. A comparison of the results for the present functional to those for the GGA-based hybrid functional HSE06 confirms that several solid-state properties can be substantially improved by going beyond the GGA level.