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 dxy
1 (V2) and dxy
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.
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Published on: 27 November, 2013
Page: [485 - 492]