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 AV2O4 (A=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 BXC. This suggests that for treatment of strongly correlated magnetic materials within the LSDA+U method the subtraction of the unphysical magnetic monopole term from the BXC is essential.
| Original language | American English |
|---|---|
| Article number | 081102 |
| Journal | Physical Review B |
| Volume | 100 |
| Issue number | 8 |
| DOIs | |
| State | Published - 2 Aug 2019 |
| Externally published | Yes |
Bibliographical note
Funding Information:This work is supported by DST-DAAD project (Grant No. INT/FRG/DAAD/P-16/2018) funded by DST (India) and DAAD (Germany). J.K. would like to acknowledge a MHRD (India) research fellowship. S.S. expresses gratitude to the DFG (Germany) for funding through TRR227 (Project No. A04). N.S. would like to thank DFG (Germany) for funding though SPP-QUTIF.
Publisher Copyright:
© 2019 American Physical Society.