Magnetism in CdV2O4 from First Principles

Author(s): Yu-Hua Zhang, Jian Meng, Carlton A. Taft

Journal Name: Current Physical Chemistry

Volume 3 , Issue 4 , 2013


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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 dxy 1dxz 1 (V2) and dxy 1dyz 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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Article Details

VOLUME: 3
ISSUE: 4
Year: 2013
Published on: 27 November, 2013
Page: [485 - 492]
Pages: 8
DOI: 10.2174/18779468113036660028
Price: $25

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