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Very recently (November, 2010, PRB, 82, 180520R) the first 122-like ternarysuperconductor KxFe2Se2 with enhanced TC ~ 31K has been discovered. Thisfinding has stimulated much activity in search of related materials andtriggered the intense studies of their properties. Indeed already in 2010-2011the superconductivity (TC ~ 27-33K) was also found in the series of newsynthesized 122 phases such as CsxFe2Se2, RbxFe2Se2, (TlK)xFeySe2 etc. whichhave formed today the new family of superconducting iron-based materialswithout toxic As. Here, using the ab initio FLAPW-GGA method we have predictedfor the first time the elastic properties for KFe2Se2 and discussed theirinterplay with inter-atomic bonding for this system. Our data reveal that theexamined phase is relatively soft material. In addition, this system ismechanically stable, adopts considerable elastic anisotropy, and demonstratesbrittleness. These conclusions agree with the bonding picture for KFe2Se2,where the inter-atomic bonding is highly anisotropic and includes ionic,covalent and metallic contributions.

Elastic properties and inter-atomic bonding in new superconductor KFe2Se2 from first principles calculations