Magnetic coupling in CoCr2O4 and MnCr2O4:: An LSDA+U study

被引：68
作者：
Ederer, Claude
Komelj, Matej
机构：
[1] Columbia Univ, Dept Phys, New York, NY 10027 USA
[2] Jozef Stefan Inst, SI-1000 Ljubljana, Slovenia
来源：
PHYSICAL REVIEW B | 2007年 / 76卷 / 06期
关键词：
D O I：
10.1103/PhysRevB.76.064409
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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.
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页数：9
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