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

TL;DR

This paper introduces a new meta-GGA level screened range-separated hybrid functional that efficiently predicts lattice constants and band gaps in solid-state systems, outperforming traditional GGA methods.

Contribution

A novel meta-GGA level screened hybrid functional is developed, offering improved accuracy for solid-state properties at a computationally efficient level.

Findings

Accurately predicts lattice constants and band gaps in solids.

Outperforms traditional GGA functionals in describing electronic properties.

Provides a practical method based on an accurate semilocal functional.

Abstract

A meta generalized gradient level screened range-separated hybrid functional is developed for solid-state electronic structure theory. Assessment of the present range-separated hybrid functional for solid-state lattice constants and band gaps indicate that the present functional can be used for describing those properties efficiently in meta-GGA level. Specifically, the performance of the present functional for band gap of solids indicates that the present meta-GGA level screened hybrids functional is quite productive beyond the GGA level. The most appealing feature of the present formalism is that a method has been suggested which is based upon an accurate semilocal functional.