First-principles calculations of structural, magnetic phase stability and electronic properties of RVO4 compounds

We report on the crystal structure, magnetic phase stabilities and electronic properties of RVO4 (R = Eu, Ho, Lu) compounds in the framework of the density functional theory using the linearized-augmented-plane-wave method in order to examine the effects of the R ion configurations. The electronic structure of all orthovanadates is studied in zircon-type structure. DFT + U predict an anti-ferromagnetic and nonmagnetic insulating ground states, which are in agreement with experimental observations. Our results indicate that the Fermi level is largely dominated by atom orbitals of vanadate and oxygen ions, but R-cation influences these electronic states. Overall, DFT + U approach holds promise in enabling accurate calculations of strongly correlated electron materials.