Electronic Structure of KFe2Se2 from First-Principles Calculations
CAO Chao1**, DAI Jian-Hui1,2**
1Condensed Matter Physics Group, Department of Physics, Hangzhou Normal University, Hangzhou 310036 2Zhejiang Institute of Modern Physics, Department of Physics, Zhejiang University, Hangzhou 310027
Electronic Structure of KFe2Se2 from First-Principles Calculations
CAO Chao1**, DAI Jian-Hui1,2**
1Condensed Matter Physics Group, Department of Physics, Hangzhou Normal University, Hangzhou 310036 2Zhejiang Institute of Modern Physics, Department of Physics, Zhejiang University, Hangzhou 310027
摘要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 μB magnetic moment on Fe atoms; and the J1 and J2 coupling strengths are calculated to be 0.038 eV and 0.029 eV. The states around EF 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.
Abstract：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 μB magnetic moment on Fe atoms; and the J1 and J2 coupling strengths are calculated to be 0.038 eV and 0.029 eV. The states around EF 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.
CAO Chao**;DAI Jian-Hui;**
. Electronic Structure of KFe2Se2 from First-Principles Calculations[J]. 中国物理快报, 2011, 28(5): 57402-057402.
CAO Chao**, DAI Jian-Hui, **
. Electronic Structure of KFe2Se2 from First-Principles Calculations. Chin. Phys. Lett., 2011, 28(5): 57402-057402.
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2011, Vol. 28 
