First-principles study of the effect of iron doping on the electronic and magnetic properties of TbMn2O5

被引：2

作者：

Zhu, X. F. ^{[1
]}

Chen, L. F. ^{[1
]}

机构：

[1] Nanjing Normal Univ, Dept Phys, Nanjing 210097, Peoples R China

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2011年 / 72卷 / 08期

关键词：

Electronic structure;

D O I：

10.1016/j.jpcs.2011.04.016

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We have studied the electronic and magnetic properties of TbFexMn2-xO5 (x=0, 0.125, 0.25) samples using first-principles density functional theory within the generalized gradient approximation (GGA) schemes. The crystal structure of TbMn2O5 is orthorhombic containing Mn4+O6 octahedra and Mn3+O5 pyramids. The structure changes to monoclinic symmetry for the Fe-doping at the Mn sites. Our spin-polarized calculations give an insulating ground state for TbMn2O5 and a metallic ground state for Fe-doped TbMn2O5. Based on the magnetic properties calculations, it is found that the magnetic moment enhances with increase in the Fe-content in TbMn2O5. Most interestingly, the enhanced magnetic moment is due to a substantial reduction of the magnetic moments at the Fe sites. (C) 2011 Elsevier Ltd. All rights reserved.

引用

页码：940 / 944

页数：5

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