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Density functional approach for the magnetism of

TitleDensity functional approach for the magnetism of
Publication TypeJournal Article
Year of Publication2014
AuthorsSaùl A, Radtke G
JournalPhysical Review B
Volume89
Issue10
Date PublishedMar-01-2014
ISSN1098-0121
Abstract

Density functional calculations have been carried out to investigate the microscopic origin of the magnetic properties of β-TeVO4. Two different approaches, based either on a perturbative treatment of the multiorbital Hubbard model in the strongly correlated limit or on the calculation of supercell total energy differences, have been employed to evaluate magnetic couplings in this compound. The picture provided by these two approaches is that of weakly coupled frustrated chains with ferromagnetic nearest-neighbor and antiferromagnetic second-nearest-neighbor couplings. These results, differing substantially from previous reports, should motivate further experimental investigations of the magnetic properties of this compound.

URLhttps://link.aps.org/doi/10.1103/PhysRevB.89.104414
DOI10.1103/PhysRevB.89.104414
Short TitlePhys. Rev. B
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