Comparative study of DFT+$U$ functionals for non-collinear magnetism

Abstract

We performed comparative analysis for DFT+$U$ functionals to better understand their applicability to non-collinear magnetism. Taking LiNiPO${}_4$ and Sr${}_2$IrO${}_4$ as examples, we investigated the results out of two formalisms based on charge-only density and spin density functional plus $U$ calculations. Our results show that the ground state spin order in terms of tilting angle is strongly dependent on Hund $J$. In particular, the opposite behavior of canting angles as a function of $J$ is found for LiNiPO${}_4$. The dependence on the other physical parameters such as Hubbard $U$ and Slater parameterization $F^4/F^2$ is investigated. We also discuss the formal aspects of these functional dependences as well as parameter dependences. The current study provides useful information and important intuition for the first-principles calculation of non-collinear magnetic materials.