期刊
FRONTIERS OF PHYSICS
卷 6, 期 1, 页码 96-99出版社
HIGHER EDUCATION PRESS
DOI: 10.1007/s11467-010-0154-z
关键词
first-principle calculations; magnetic properties; spin exchange
资金
- Science Funding for High-qualified Talents of the University [163070047]
- USTC-HP HPC
- SCCAS
- Shanghai Supercomputer Center
The magnetic properties of oxide PbMn(SO4)(2) consisted of MnO6 octahedra which connected with each other through SO4 tetrahedra, are well studied in experiments. In this paper, we explored its interesting electronic and magnetic properties with first-principle calculations. Our results show that all Mn ions have high spin states, namely, S = 5/2, and the magnetic couplings between NN and NNN are antiferromagnetic, which agree well with the experimental results. Besides, the surprising results of spin exchange interactions between the NN and NNN are excellently explained with extended Huckel tight-binding calculations.
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