Magnetic coupling inCoCr2O4andMnCr2O4: AnLSDA+Ustudy

2006/11/30 by Claude Ederer, Matej Komelj
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Magnetic Properties and Synthesis of Ferrites #Multiferroics and related materials #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.1103/physrevb.76.064409

published as Physical Review B 76, 064409 (2007) · 10 pages, 3 figures; final version; revised discussion of J dependence

openalex publication_date 2007/08/07 · arxiv created 2007/08/08 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/01

Abstract

We present a first principles LSDA+U study of the magnetic coupling constants in the spinel magnets CoCr₂O₄ and MnCr₂O₄. Our calculated coupling constants highlight the possible importance of AA interactions in spinel systems with magnetic ions on both A and B sites. Furthermore, we show that a careful analysis of the dependence of the magnetic coupling constants on the LSDA+U parameters provides valuable insights in the underlying coupling mechanisms and allows to obtain a quantitative estimate of the magnetic coupling constants. We discuss in detail the capabilities and possible pitfalls of the LSDA+U method in determining magnetic coupling constants in complex transition metal oxides.

Citations

• Projector augmented-wave method
• From ultrasoft pseudopotentials to the projector augmented-wave method
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• Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
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