The crystalline structure of orthorhombic SrRuO$_3$: Application of hybrid scheme to the density functionals revised for solids

TL;DR

This study applies a hybrid density functional theory scheme with varying Hartree-Fock exchange to accurately reproduce the orthorhombic SrRuO₃ structure, enhancing modeling tools for solid-state phases.

Contribution

It introduces a systematic approach to optimize Hartree-Fock exchange in hybrid functionals for better modeling of SrRuO₃'s crystalline structure.

Findings

Optimal Hartree-Fock exchange is around 10-15% for best agreement.

The method accurately reproduces experimental lattice parameters.

Enhanced modeling of stabilized phases of SrRuO₃ is demonstrated.

Abstract

The crystalline structure of ground-state orthorhombic SrRuO$_3$ is reproduced by applying hybrid density functional theory scheme to the functionals based on the revised generalized-gradient approximations for solid-state calculations. The amount of Hartree-Fock (HF) exchange energy is varied in the range of $5-20\%$ in order to systematically ascertain the optimum value of HF mixing which in turn ensures the best correspondence to the experimental measurements. Such investigation allows to expand the set of tools that could be used for the efficient theoretical modelling of, for example, only recently stabilized phases of SrRuO$_3$.