Electronic band structure and exchange coupling constants in ACr2X4 spinels

Details Electronic band structure and exchange coupling constants in ACr2X4 spinels Electronic band structure and exchange coupling constants in ACr2X4 spinels

2007-10-12

arxiv.org/abs/0710.2504v1

Physics

Condensed Matter

Other Condensed Matter

15 pages, 10 figures, 3 tables

Scientific paper

10.1103/PhysRevB.77.115106

We present the results of band structure calculations for ACr2X4 (A=Zn, Cd, Hg and X=O, S, Se) spinels. Effective exchange coupling constants between Cr spins are determined by fitting the energy of spin spirals to a classical Heisenberg model. The calculations reproduce the change of the sign of the dominant nearest-neighbor exchange interaction J1 from antiferromagnetic in oxides to ferromagnetic in sulfides and selenides. It is verified that the ferromagnetic contribution to J1 is due to indirect hopping between Cr t2g and eg states via X p states. Antiferromagnetic coupling between 3-rd Cr neighbors is found to be important in all the ACr2X4 spinels studied, whereas other interactions are much weaker. The results are compared to predictions based on the Goodenough-Kanamori rules of superexchange.

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