Magnetism in CdV2O4 from First Principles

Title:Magnetism in CdV2O4 from First Principles

Volume: 3 Issue: 4

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

Affiliation:

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

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.

Cite this article as:

Zhang Yu-Hua, Meng Jian and Taft A. Carlton, Magnetism in CdV2O4 from First Principles, Current Physical Chemistry 2013; 3 (4) . https://dx.doi.org/10.2174/18779468113036660028