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

被引：2
|
作者：
Wu, Fang [1 ]
Kan, Er-jun [2 ]
Li, Zhen-yu [3 ]
机构：
[1] Nanjing Forestry Univ, Sch Sci, Nanjing 210037, Peoples R China
[2] Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Peoples R China
[3] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China
来源：
FRONTIERS OF PHYSICS | 2011年 / 6卷 / 01期
关键词：
first-principle calculations; magnetic properties; spin exchange; SPIN-EXCHANGE INTERACTIONS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; CLASSICAL SPIN; DIMER; SOLIDS; METALS; OXIDE;
D O I：
10.1007/s11467-010-0154-z
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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.
引用
收藏
页码：96 / 99
页数：4
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