Complete description of the magnetic ground state in spinel vanadates

Krishna J, Singh N, Shallcross S, Dewhurst JK, Gross EKU, Maitra T, Sharma S (2019)

Publication Type: Journal article

Publication year: 2019

Journal

Physical Review B American Physical Society

Book Volume: 100

Journal Issue: 8

DOI: 10.1103/PhysRevB.100.081102

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 AV(2)O(4) (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 B-XC. 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 B-XC is essential.

Authors with CRIS profile

Sam Shallcross Lehrstuhl für Theoretische Festkörperphysik

Involved external institutions

Indian Institute of Technology Roorkee (IIT Roorkee) IN India (IN) Max-Born-Institut für Nichtlineare Optik und Kurzzeitspektroskopie im Forschungsverbund Berlin e.V. / Max Born Institute for Nonlinear Optics and Short Pulse Spectroscopy DE Germany (DE) Max-Planck-Institut für Mikrostrukturphysik (MSP) / Max Planck Institute for Microstructure Physics DE Germany (DE)

How to cite

APA:

Krishna, J., Singh, N., Shallcross, S., Dewhurst, J.K., Gross, E.K.U., Maitra, T., & Sharma, S. (2019). Complete description of the magnetic ground state in spinel vanadates. Physical Review B, 100(8). https://doi.org/10.1103/PhysRevB.100.081102

MLA:

Krishna, Jyoti, et al. "Complete description of the magnetic ground state in spinel vanadates." Physical Review B 100.8 (2019).

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