Issues with J-dependence in the LSDA+U method for non-collinear magnets

TL;DR

This paper investigates how the exchange parameter J in the DFT+U method significantly influences magnetic properties in non-collinear magnets, revealing its critical role in magnetic canting and anisotropy calculations.

Contribution

It demonstrates the importance of explicitly including J in DFT+U calculations for non-collinear magnets and explains its effect within the spinor formalism.

Findings

J strongly affects magnetic canting and anisotropy.

Explicit J inclusion alters magnetic ground state predictions.

J impacts off-diagonal spin components in calculations.

Abstract

We re-examine the commonly used density functional theory plus Hubbard \textit{U} (DFT$+U$) method for the case of non-collinear magnets. While many studies neglect to explicitly include the exchange correction parameter \textit{J}, or consider its exact value to be unimportant, here we show that in the case of non-collinear magnetism calculations the \textit{J} parameter can strongly affect the magnetic ground state. We illustrate the strong \textit{J}-dependence of magnetic canting and magnetocrystalline anisotropy by calculating trends in the magnetic lithium orthophosphate family LiMPO$_4$ (M = Fe and Ni) and difluorite family MF$_2$ (M = Mn, Fe, Co and Ni). Our results can be readily understood by expanding the usual DFT$+U$ equations within the spinor scheme, in which the \textit{J} parameter acts directly on the off-diagonal components which determine the spin canting.