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Paper detail

Structural, electronic properties and Fermi surface of ThCr2Si2-type charge-balanced KFe2AsSe phase as a parent system for a new group of "mixed" pnictide-chalcogenide superconductors

The ThCr2Si2-type arsenide-selenide phase KFe2AsSe is proposed as a parent system for a new "intermediate" group of Fe-based superconducting materials bridging the known families of Fe-pnictides (such as BaFe2As2) and Fe-chalcogenides (such as KxFe2-ySe2) superconductors. The characterization of the proposed charge-balanced phase by means of FLAPW-GGA approach covers the crystal structure, As/Se atomic ordering, stability, electronic bands, Fermi surface, and density of electronic states.

preprint2011arXivOpen access
Igor R. SheinAlexander L. Ivanovskii
cond-mat.supr-con
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Igor R. SheinAlexander L. Ivanovskii

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