Structural, electronic properties and Fermi surface of ThCr2Si2-type tetragonal KFe2S2, KFe2Se2, and KFe2Te2 phases as parent systems of new ternary iron-chalcogenide superconductors

2011/02/21 by I. R. Shein, Shein, I. R., A. L. Ivanovskiĭ +1
Materials Science · Physics and Astronomy · #FOS: Physical sciences #Iron-based superconductors research #Rare-earth and actinide compounds #Superconductivity (cond-mat.supr-con)

paper · pdf · doi:10.48550/arxiv.1102.4173

openalex publication_date 2011/02/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

First principles FLAPW-GGA method was used for the comparative study of the structural and electronic properties of three related tetragonal ThCr2Si2-type phases KFe2Ch2, where Ch are S, Se, and Te. The main trends in electronic bands, densities of states and Fermi surfaces for AFe2Ch2 are analyzed in relation to their structural parameters. We found that at the anion replacements (SSeTe) any critical changes in electronic structure of KFe2Ch2 phases are absent. On the other hand, our analysis of structural and electronic parameters for hypothetical KFe2Te2 allows to assume that this system may be proposed as perspective parent phase for search of new iron-chalcogenide superconducting materials.

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