Electronic, magnetic properties and correlation effects in the layered quaternary iron oxyselenide Na _2Fe _2Se _2O from first principles

Suetin D.V.; Shein I.R.; Ivanovskii A.L.

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Electronic, magnetic properties and correlation effects in the layered quaternary iron oxyselenide Na _2Fe _2Se _2O from first principles

机译：Electronic, magnetic properties and correlation effects in the layered quaternary iron oxyselenide Na _2Fe _2Se _2O from first principles

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摘要

By means of the first-principle calculations, we have investigated electronic, magnetic properties and correlation effects for the newly discovered layered oxyselenide Na _2Fe _2Se _2O. Our results reveal that the electron correlations in the Fe 3d bands promote a transition of Na _2Fe _2Se _2O from magnetic metallic or half-metallic states to the antiferromagnetic Mott-insulating state. The bonding picture in Na _2Fe _2Se _2O is examined and described as an anisotropic mixture of ionic and covalent contributions.

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来源
《Solid State Communications》 |2012年第21期|1969-1972|共4页
作者
Suetin D.V.; Shein I.R.; Ivanovskii A.L.;
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Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Ekaterinburg 620990, Russian Federation;

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
A. Layered Na _2Fe _2Se _2O; B. Ab initio calculations; D. Correlation effects; D. Electronic; Magnetic properties;

Electronic, magnetic properties and correlation effects in the layered quaternary iron oxyselenide Na _2Fe _2Se _2O from first principles

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