Structural, Electronic Properties and Fermi Surface of ThCr₂Si₂-Type Tetragonal KFe₂S₂, KFe₂Se₂, and KFe₂Te₂ Phases as Parent Systems of New Ternary Iron-Chalcogenide

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• 作者：I. R. Shein (1)
  A. L. Ivanovskii (1) ivanovskii@ihim.uran.ru
• 关键词：Ternary iron chalcogenides KFe2S2 – ; KFe2Se2 – ; KFe2Te2 – ; Structural – ; Electronic properties – ; FLAPW ; GGA
• 刊名：Journal of Superconductivity Incorporating Novel Magnetism
• 出版时间：November 2011
• 出版年：2011
• 期刊代码：18_08961107
• 类别：eco
• 卷：24
• 期：8
• 页码：2215-2221
• 数据来源：sp

摘要

The first principles FLAPW–GGA method was used for the comparative study of the structural and electronic properties of three related tetragonal ThCr₂Si₂-type phases KFe₂ Ch ₂, where Ch are S, Se, and Te. The main trends in electronic bands, densities of states, and Fermi surfaces for AFe₂ Ch ₂ were analyzed in relation to their structural parameters. We found that anion replacements (S↔Se↔Te) produce no critical changes in the electronic structure of KFe₂ Ch ₂ phases. On the other hand, our analysis of structural and electronic parameters for hypothetical KFe₂Te₂ allows us to propose this system as a perspective parent phase for search of new iron-chalcogenide superconducting materials.