Abstract

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 d^xy ₁d^xz ₁ (V₂) and d^xy ₁d^yz ₁ (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.

Keywords: Oxide, magnetism, electronic structure, orbital ordering.