Magnetic coupling in CoCr_2O_4 and MnCr_2O_4: an LSDA+U study

Details Magnetic coupling in CoCr_2O_4 and MnCr_2O_4: an LSDA+U study Magnetic coupling in CoCr_2O_4 and MnCr_2O_4: an LSDA+U study

2006-11-19

arxiv.org/abs/cond-mat/0611502v3

Physical Review B 76, 064409 (2007)

Physics

Condensed Matter

Materials Science

10 pages, 3 figures; final version; revised discussion of J dependence

Scientific paper

10.1103/PhysRevB.76.064409

We present a first principles LSDA+U study of the magnetic coupling constants in the spinel magnets CoCr_2O_4 and MnCr_2O_4. 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.

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