Density functional study of excess Fe in Fe1+xTe: Magnetism and doping

被引：164

作者：

Zhang, Lijun ^{[1
]}

Singh, D. J. ^{[1
]}

Du, M. H. ^{[1
]}

机构：

[1] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 01期

关键词：

density functional theory; doping; electronic structure; Fermi level; iron compounds; superconducting materials; tellurium compounds; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; SUPERCONDUCTIVITY;

D O I：

10.1103/PhysRevB.79.012506

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic and magnetic properties of the excess Fe in iron telluride Fe(1+x)Te are studied by density functional calculations. We find that the excess Fe occurs with valence near Fe+ and thus provides electron doping of approximately one carrier per Fe, and furthermore that the excess Fe is strongly magnetic. Thus it will provide local moments that interact with the plane Fe magnetism, and these are expected to persist in phases where the magnetism of the planes is destroyed, for example, by pressure or doping. The results are discussed in the context of superconductivity.

引用

页数：4

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