期刊
PHYSICS LETTERS A
卷 375, 期 6, 页码 1028-1031出版社
ELSEVIER
DOI: 10.1016/j.physleta.2010.12.070
关键词
Superconducting KxFe2Se2; Electronic band structure; Fermi surface; Hole doping effect; Ab initio calculations
资金
- RFBR [09-03-00946, 10-03-96008]
Using the ab initio FLAPW-GGA method we examine the electronic band structure, densities of states. and the Fermi surface topology for a very recently synthesized ThCr2Si2-type potassium intercalated iron selenide superconductor KxFe2Se2. We found that the electronic state of the stoichiometric KxFe2Se2 is far from that of the isostructural iron pnictide superconductors. Thus the main factor responsible for experimentally observed superconductivity for this material is the deficiency of potassium, i.e. the hole doping effect. On the other hand, based on the results obtained, we conclude that the tuning of the electronic system of the new KxFe2Se2 superconductor in the presence of K vacancies is achieved by joint effect owing to structural relaxations and hole doping, where the structural factor is responsible for the modification of the band topology, whereas the doping level determines their filling. (C) 2010 Elsevier B.V. All rights reserved.
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