Journal
CHINESE PHYSICS LETTERS
Volume 28, Issue 5, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0256-307X/28/5/057402
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Funding
- National Natural Science Foundation of China [10874147, 10934005]
- Natural Science Foundation of Zhejiang Province [Z6110033]
- National Basic Research Program of China [2010CB923000, 2009CB929104]
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Electronic structures and magnetic properties for iron-selenide KFe2Se2 are studied by first-principles calculations. The ground state is collinear antiferromagnetic with calculated 2.26 mu(B) magnetic moment on Fe atoms; and the J(1) and J(2) coupling strengths are calculated to be 0.038 eV and 0.029 eV. The states around E-F are dominated by the Fe 3d orbitals which hybridize noticeably to the Se 4p orbitals. While the band structure of KFe2Se2 is similar to a heavily electron-doped BaFe2As2 or FeSe system, the Fermi surface of KFe2Se2 is much closer to the FeSe system since the electron sheets around M are symmetric with respect to x-y exchange. These features, as well as the absence of Fermi surface nesting, suggest that the parent KFe2Se2 could be regarded as an electron doped FeSe system with possible local moment magnetism.
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