Magnetism in CdV2O4 from First Principles

The nature of the orbital ordering in the frustrated spinel CdV2O4 was examined on the basis of first-principles electronic structure calculations. GGA predicts the ferromagnetic half-metallic ground state while GGA+U shows antiferromagnetic Mott insulator with a staggered dxy1dxz1 (V2) and dxy1dyz1 (V1) orbital order. The magnetic moments were found to be close to the experimental results. Results show that electron correlation and co-operative Jahn-Teller distortions play a significant role in determining the orbital ordering.