Electronic structure, localization, and spin-state transition in Cu-substituted FeSe:Fe1-xCuxSe

被引：44

作者：

Chadov, Stanislav ^{[1
]}

Schaumlrf, Daniel ^{[1
]}

Fecher, Gerhard H. ^{[1
]}

Felser, Claudia ^{[1
]}

Zhang, Lijun ^{[2
]}

Singh, David J. ^{[2
]}

机构：

[1] Johannes Gutenberg Univ Mainz, Inst Anorgan Chem & Analyt Chem, D-55099 Mainz, Germany

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

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 10期

关键词：

COHERENT-POTENTIAL APPROXIMATION; PHASE-TRANSITIONS; WAVE METHOD; SUPERCONDUCTIVITY; TEMPERATURE; PRESSURE; METALS; ALLOYS; FESE; DIFFRACTION;

D O I：

10.1103/PhysRevB.81.104523

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report density-functional studies of the Fe1-xCuxSe alloy done using supercell and coherent-potential approximation methods. Magnetic behavior was investigated using the disordered local moment approach. We find that Cu occurs in a nominal d(10) configuration and is highly disruptive to the electronic structure of the Fe sheets. This would be consistent with a metal-insulator transition due to Anderson localization. We further find a strong crossover from a weak moment itinerant system to a local moment magnet at x approximate to 0.12. We associate this with the experimentally observed jump near this concentration. Our results are consistent with the characterization of this concentration-dependent jump as a transition to a spin glass.

引用

页数：8

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