caa a22 4500 445382597 CHVBK 20180317143022.0 cr unu---uuuuu 170323e20111101xx s 000 0 eng 10.1007/s10948-011-1184-7 doi (NATIONALLICENCE)springer-10.1007/s10948-011-1184-7 Structural, Electronic Properties and Fermi Surface of ThCr2Si2-Type Tetragonal KFe2S2, KFe2Se2, and KFe2Te2 Phases as Parent Systems of New Ternary Iron-Chalcogenide Superconductors [Elektronische Daten] [I. Shein, A. Ivanovskii] 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. Springer Science+Business Media, LLC, 2011 Ternary iron chalcogenides KFe2S2 nationallicence KFe2Se2 nationallicence KFe2Te2 nationallicence Structural nationallicence Electronic properties nationallicence FLAPW-GGA nationallicence Shein I. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990, Ekaterinburg, Russia aut Ivanovskii A. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990, Ekaterinburg, Russia aut Journal of Superconductivity and Novel Magnetism Springer US; http://www.springer-ny.com 24/8(2011-11-01), 2215-2221 1557-1939 24:8<2215 2011 24 10948 https://doi.org/10.1007/s10948-011-1184-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10948-011-1184-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Shein I. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990, Ekaterinburg, Russia aut NATIONALLICENCE 700 1- Ivanovskii A. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990, Ekaterinburg, Russia aut NATIONALLICENCE 773 0- Journal of Superconductivity and Novel Magnetism Springer US; http://www.springer-ny.com 24/8(2011-11-01), 2215-2221 1557-1939 24:8<2215 2011 24 10948 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer