Density functional approach for the magnetism of β-TeVO[subscript 4]

Abstract

Density functional calculations have been carried out to investigate the microscopic origin of the magnetic properties of β-TeVO[subscript 4]. 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.