Year: 2019
Type: article
Abstract: We explore a source-free local spin density approximation (LSDA)$+U$ functional within density functional theory for its capabilities in describing noncollinear spin textures; capturing the noncollinear magnetic ground state of the spinel vanadates $A{\mathrm{V}}_{2}{\mathrm{O}}_{4}$ ($A=\text{Mn}$, Fe, and Co) remains an outstanding challenge for state-of-the-art ab initio methods. We demonstrate that both the noncollinear spin texture, as well as the magnitude of local moments, are captured, provided the source term (i.e., magnetic monopole term) is removed from the exchange-correlation magnetic field ${\mathbf{B}}_{\text{XC}}$. This suggests that for treatment of strongly correlated magnetic materials within the $\mathrm{LSDA}+U$ method the subtraction of the unphysical magnetic monopole term from the ${\mathbf{B}}_{\text{XC}}$ is essential.
Language: English
Subfield: Condensed Matter Physics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Award: G3288336086
OpenAlex ID: W2921723344