First-principle investigation of the electronic and magnetic properties of PbMn (SO<sub>4</sub>)<sub>2

doi:10.1007/s11467-010-0154-z

Front. Phys.

2011, Vol. 6

Issue (1) : 96-99 https://doi.org/10.1007/s11467-010-0154-z

RESEARCH ARTICLE

First-principle investigation of the electronic and magnetic properties of PbMn (SO₄)₂

Fang WU (吴芳)¹(

), Er-jun KAN (阚二军)², Zhen-yu LI (李震宇)³

1. School of Science, Nanjing Forestry University, Nanjing 210037, China; 2. Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China; 3. Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China

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Abstract

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 Hüuckel tight-binding calculations.

Keywords first-principle calculations magnetic properties spin exchange

Corresponding Author(s): null,Email:fangwu@mail.ustc.edu.cn

Issue Date: 05 March 2011

Cite this article:

Fang WU (吴芳),Er-jun KAN (阚二军),Zhen-yu LI (李震宇). First-principle investigation of the electronic and magnetic properties of PbMn (SO₄)_{2[J]. Front. Phys. ,
2011, 6(1): 96-99.}

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-010-0154-z
https://academic.hep.com.cn/fop/EN/Y2011/V6/I1/96

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