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.
@article{arxiv.cond-mat/0611502,
title = {Magnetic coupling in CoCr_2O_4 and MnCr_2O_4: an LSDA+U study},
author = {Claude Ederer and Matej Komelj},
journal= {arXiv preprint arXiv:cond-mat/0611502},
year = {2007}
}
Comments
10 pages, 3 figures; final version; revised discussion of J dependence