Dielectric-Dependent Range-Separated Hybrid Functional Calculations for Metal Oxides

TL;DR

This paper evaluates the SE-RSH functional's effectiveness in predicting electronic properties of oxide materials, including band gaps, dielectric constants, and magnetic moments, showing improved accuracy over other methods.

Contribution

The study demonstrates that the dielectric-dependent SE-RSH functional offers enhanced predictions for oxides' electronic and magnetic properties compared to existing hybrid functionals.

Findings

SE-RSH improves dielectric constant predictions.

SE-RSH yields more accurate band gaps.

SE-RSH accurately predicts magnetic moments.

Abstract

Recently, we introduced the screened-exchange range-separated hybrid (SE-RSH) functional to account for spatially dependent dielectric screening in complex materials. The SE-RSH functional has shown good performance in predicting the electronic properties of a large variety of semiconductors and insulators, and of heterogeneous systems composed of building blocks with large dielectric mismatch. Here, we assess the performance of SE-RSH for oxide materials, including antiferromagnetic transition-metal oxides. Through a comparison with other dielectric-dependent hybrid functionals, we demonstrate that SE-RSH yields improved predictions of dielectric constants and band gaps, bringing them into a closer agreement with experimental values. The functional also provides accurate values of magnetic moments of several oxides.