Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1562778 | Computational Materials Science | 2010 | 4 Pages |
Abstract
The magnetic and electronic properties of Ba2MnMoO6 are investigated by using the full-potential linearized augmented plane-wave method, with both generalized gradient approximations (GGA) and GGAÂ +Â U approaches. The calculated results indicate that parameter U plays a vital role in the electronic structure characterization. The ground state is found to be antiferromagnetic and insulating. In terms of the Heisenberg model, the nearest-neighbor and the next-nearest-neighbor magnetic interaction parameters are determined to be J1Â =Â â1.17Â meV and J2Â =Â â0.87Â meV. The valence states of Mn and Mo are suggested to be divalent and hexavalent respectively, in agreement with the experimental data.
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Authors
Shuhui Lv, Xiaojuan Liu, Hongping Li, Zhijian Wu, Jian Meng,