The effect of double counting, spin density, and Hund interaction in the different DFT+$U$ functionals

Abstract

A systematic comparative study has been performed to better understand DFT$+U$ (density functional theory + $U$) method. We examine the effect of choosing different double counting and exchange-correlation functionals. The calculated energy distribution and the Hund-$J$ dependence of potential profile for representative configurations clearly show the different behaviors of each DFT$+U$ formalism. In particular, adopting spin-dependent exchange-correlation functionals likely leads to undesirable magnetic solution. Our analyses are further highlighted by real material examples ranging from insulating oxides (MnO and NiO) to metallic magnetic systems (SrRuO${}_3$ and BaFe${}_2$As${}_2$). The current work sheds new light on understanding DFT$+U$ and provides a guideline to use the related methods.

Accepted for publication in Scientific Reports

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